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  MOE2010           3D\
\
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M  END\
>  <SMILES>\
BrC(C)C\
\
>  <name>\
2-bromopropane\
\
>  <CAS NO>\
75-26-3\
\
>  <logBB>\
0.56\
\
$$$$\
\
  MOE2010           3D\
\
  8  7  0  0  1  0  0  0  0  0999 V2000\
   -0.4870    0.6710    0.7300 Br  0  0  0  0  0  0  0  0  0  0  0  0\
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  4  5  1  0  0  0  0\
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M  END\
>  <SMILES>\
BrC(Cl)C(F)(F)F\
\
>  <name>\
Halothane\
\
>  <CAS NO>\
151-67-7\
\
>  <logBB>\
0.2807\
\
$$$$\
\
  MOE2010           3D\
\
  8  7  0  0  1  0  0  0  0  0999 V2000\
    0.3580   -0.2130    1.5160 Br  0  0  0  0  0  0  0  0  0  0  0  0\
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M  END\
>  <SMILES>\
BrC(F)C(F)(F)F\
\
>  <name>\
Teflurane\
\
>  <CAS NO>\
124-72-1\
\
>  <logBB>\
0.269\
\
$$$$\
\
  MOE2010           3D\
\
 11 10  0  0  0  0  0  0  0  0999 V2000\
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M  END\
>  <SMILES>\
BrCCC\
\
>  <name>\
1-bromopropane\
\
>  <CAS NO>\
106-94-5\
\
>  <logBB>\
0.27\
\
$$$$\
\
  MOE2010           3D\
\
 11 10  0  0  1  0  0  0  0  0999 V2000\
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M  END\
>  <SMILES>\
Br[C@@H](Cl)CC(F)(F)F\
\
>  <name>\
Lin_train_45\
\
>  <logBB>\
0.35\
\
$$$$\
\
  MOE2010           3D\
\
 11 10  0  0  1  0  0  0  0  0999 V2000\
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M  END\
>  <SMILES>\
Br[C@@H](F)CC(F)(F)F\
\
>  <name>\
Lin_train_55\
\
>  <logBB>\
0.27\
\
$$$$\
\
  MOE2010           3D\
\
 83 89  0  0  1  0  0  0  0  0999 V2000\
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  1 13  1  0  0  0  0\
  1 44  1  0  0  0  0\
  1 45  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 10  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  8  2  0  0  0  0\
  4  5  2  0  0  0  0\
  4 12  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 46  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6 47  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 48  1  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 49  1  0  0  0  0\
 10 11  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 43  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 50  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 15 51  1  0  0  0  0\
 15 52  1  0  0  0  0\
 15 53  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 54  1  0  0  0  0\
 16 55  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 43  1  0  0  0  0\
 17 56  1  0  0  0  0\
 18 19  2  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 57  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 25  1  0  0  0  0\
 21 30  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 58  1  0  0  0  0\
 23 59  1  0  0  0  0\
 23 60  1  0  0  0  0\
 23 61  1  0  0  0  0\
 24 62  1  0  0  0  0\
 24 63  1  0  0  0  0\
 24 64  1  0  0  0  0\
 25 26  2  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 35  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 29 65  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 42  1  0  0  0  0\
 31 66  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 40  1  0  0  0  0\
 33 34  2  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 67  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 68  1  0  0  0  0\
 36 69  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 70  1  0  0  0  0\
 38 71  1  0  0  0  0\
 38 72  1  0  0  0  0\
 38 73  1  0  0  0  0\
 39 74  1  0  0  0  0\
 39 75  1  0  0  0  0\
 39 76  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 77  1  0  0  0  0\
 40 78  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 79  1  0  0  0  0\
 41 80  1  0  0  0  0\
 42 81  1  0  0  0  0\
 42 82  1  0  0  0  0\
 43 83  1  0  0  0  0\
M  END\
>  <SMILES>\
Brc1[nH]c2c3c1C[C@@H]1N(C[C@H](C=C1c3ccc2)C(=O)N[C@@]1(O[C@]2(O)N([C@H](CC(C)C)C(=O)N3[C@@H]2CCC3)C1=O)C(C)C)C\
\
>  <name>\
Bromocriptine\
\
>  <logBB>\
-1.1\
\
$$$$\
\
  MOE2010           3D\
\
 46 49  0  0  1  0  0  0  0  0999 V2000\
   -1.0450   -1.2710    1.6340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2370   -2.3410    1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0380   -1.1090    1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4230   -1.0190    2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7580   -0.4420    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2340   -0.8690   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6630   -0.2680   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1450   -0.7690   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5000   -1.9120   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5010    1.0440    0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4280    1.2600    0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9630    1.3510    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9260    1.6840    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1620   -0.7720    0.7050 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1220   -0.2100   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8860    0.6030   -0.9690 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4580   -0.7140    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7330   -0.2680   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3200    0.8210   -0.9640 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -8.0320    0.3760   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4220    1.7890   -1.7190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0130    2.2670   -2.5140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5690    1.3370   -2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0870    2.8610   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2920    2.5250   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7710    3.8050   -1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3910    2.9950    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.2420    3.2590    1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0560    3.7360   -0.3760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0260    1.6920   -0.0390 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1650    1.3750    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6680    2.1300    1.4900 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.7860    0.0440    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0330   -1.1490    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6090   -1.1580    0.5170 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8400   -2.0860    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.2540   -2.8970    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5630   -1.8450    1.0410 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6940   -2.3910    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1510   -3.3340    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.0810   -2.4560    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.5790   -3.4220    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.8240   -1.2880    0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.9040   -1.3590    0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1860   -0.0420    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.3110    1.4740    0.0160 Br  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  5 14  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  2  0  0  0  0\
 17 38  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 35  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 30  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 31 32  2  0  0  0  0\
 31 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 45  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 39  2  0  0  0  0\
 35 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  2  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  2  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 45 46  1  0  0  0  0\
M  END\
>  <SMILES>\
Brc1c2c(-n3c(C4N(CCC4)C2=O)c(nc3)C(OC(C)(C)C)=O)ccc1\
\
>  <name>\
Bretazenil\
\
>  <CAS NO>\
84379-13-5\
\
>  <logBB>\
-0.09\
\
$$$$\
\
  MOE2010           3D\
\
 52 54  0  0  0  0  0  0  0  0999 V2000\
    0.1060    0.3260    0.9570 Br  0  0  0  0  0  0  0  0  0  0  0  0\
    1.7450    1.2030    0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9400    0.5120    0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9740   -0.5500    0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1460    1.0850    0.4980 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1790    2.4140    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5440    3.0330   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5690    3.4470   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6710    3.8620    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7180    2.0610    0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6990    1.6280    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6170    1.2290   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0620    2.7540   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0990    3.1740   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1670    3.5960    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.2210    1.7770    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1840    1.3640    1.1410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1300    0.9450   -0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4880    2.4510   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4550    3.4180   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6910    1.8300    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.8070    0.5890    0.4710 N   0  0  0  0  0  0  0  0  0  0  0  0\
   13.0640    0.0430    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.2730    0.9080    0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.6100    0.2480    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.6690   -0.1410    1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.6820   -0.6290   -0.0750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.8120    1.1230    0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.3940    1.2160   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.0170    0.6400   -1.7590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   18.4450    2.0130   -1.2140 N   0  0  0  0  0  0  0  0  0  0  0  0\
   18.9560    2.7610   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   20.1230    3.6420   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   20.9860    3.3710    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   20.4100    3.5370   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   19.8680    4.6910   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   18.4410    2.7370    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   18.8700    3.3520    1.8680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   17.3560    1.9100    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.9380    1.8870    2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.0310    2.1710    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.8060    2.8980   -0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.7610    2.6400   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0\
   12.6320    3.5990   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.2380   -1.1250    0.9750 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0120    3.1920    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0480    4.6600   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6080    5.2010    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5100    4.8300   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0400    5.0870   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7810    2.5600    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8570    3.1300    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 51  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 46  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  2  0  0  0  0\
 21 43  1  0  0  0  0\
 22 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 45  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 41  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 39  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  2  0  0  0  0\
 31 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 37  2  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 51  1  0  0  0  0\
 47 48  1  0  0  0  0\
 47 49  1  0  0  0  0\
 47 50  1  0  0  0  0\
 51 52  1  0  0  0  0\
M  END\
>  <SMILES>\
Brc1cc(C)c(nc1)CCCCNC1=NC(=O)C(=CN1)Cc1ccc(nc1)C\
\
>  <name>\
Temelastine\
\
>  <CAS NO>\
86181-42-2\
\
>  <logBB>\
-1.88\
\
$$$$\
\
  MOE2010           3D\
\
 58 61  0  0  1  0  0  0  0  0999 V2000\
   -1.9320    2.7560   -1.6640 Br  0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3440    3.5540   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3200    4.4990   -1.8000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0600    4.7860   -2.7760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4930    5.0870   -1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0090    5.8200   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0230    4.7370   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1640    5.3370    0.3990 N   0  0  3  0  0  0  0  0  0  0  0  0\
    4.5230    4.7570    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    4.5960    9.0310    1.1400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9000    8.2610    2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2610    8.3910    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1060    6.6940    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4560    6.7830    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   11.2480    1.7080    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.4400    0.8100    0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3640   -0.4810   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4350   -0.8880   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   14.7140   -0.8000    0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   15.7620    0.8360    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.6710    1.2820    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.7510    2.2810    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 57  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 55  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 16  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 20  1  0  0  0  0\
  9 30  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 19  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 16  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 33  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
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 36 38  1  0  0  0  0\
 36 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 39 42  1  0  0  0  0\
 42 43  1  0  0  0  0\
 42 54  2  0  0  0  0\
 43 44  1  0  0  0  0\
 43 52  2  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  2  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 48 49  1  0  0  0  0\
 48 50  2  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
 52 53  1  0  0  0  0\
 55 56  1  0  0  0  0\
 55 57  1  0  0  0  0\
 57 58  1  0  0  0  0\
M  END\
>  <SMILES>\
Brc1ccc(N2CN(C)C(=O)C23CCN(CC3)CCCC(=O)c2ccc(F)cc2)cc1\
\
>  <name>\
BMSP\
\
>  <logBB>\
-0.55\
\
$$$$\
\
  MOE2010           3D\
\
 61 64  0  0  1  0  0  0  0  0999 V2000\
    1.4180   -0.1570    2.8900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2410   -0.1270    3.6110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9290    0.8230    2.9010 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.9240   -0.5030    1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3750   -1.5010    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.5480    1.7090    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9510    1.5380   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    3.8190    2.3270    0.1600 N   0  0  3  0  0  0  0  0  0  0  0  0\
    3.8430    3.5980   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5110    4.6960    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    3.5080    5.9990   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2530    6.8270    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8330    6.2170   -1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    4.1540    5.1460   -2.2130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4010    5.3030   -3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1520    3.8460   -1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3770    3.0190   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9830    1.4780    0.4980 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.8710    2.1560    1.5440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1460    3.1640    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3280    2.2840    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    7.7800    1.9880    2.4770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9400    0.4490    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9020    1.0950    0.5690 N   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0780    0.3160   -0.3670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8490   -0.6760    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.7900    1.0620   -0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1860    0.4360   -1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0830    1.9460   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1630    0.4030    0.9010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6750    0.9720    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9590   -0.5940    1.3140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1360    0.2870   -0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2930    1.2730   -0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7230   -0.3640   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4780   -0.2850    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.9170    0.3910    0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.3090   -1.2670    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.4700   -0.4540   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.8280   -0.9940   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.7420   -1.1520   -1.7000 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   15.7990   -2.1250    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.2120   -1.3470    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   17.6110   -2.4810    0.0760 F   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 25  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 24  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 22  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 27  1  0  0  0  0\
 24 37  1  0  0  0  0\
 25 26  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 40  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 46  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 46 49  1  0  0  0  0\
 49 50  1  0  0  0  0\
 49 61  2  0  0  0  0\
 50 51  1  0  0  0  0\
 50 58  2  0  0  0  0\
 51 52  1  0  0  0  0\
 51 53  2  0  0  0  0\
 53 54  1  0  0  0  0\
 53 55  1  0  0  0  0\
 55 56  2  0  0  0  0\
 55 60  1  0  0  0  0\
 56 57  1  0  0  0  0\
 56 58  1  0  0  0  0\
 58 59  1  0  0  0  0\
M  END\
>  <SMILES>\
Brc1ccc(N2CN(CC)C(=O)C23CCN(CC3)CCCC(=O)c2ccc(F)cc2)cc1\
\
>  <name>\
BESP\
\
>  <logBB>\
-0.43\
\
$$$$\
\
  MOE2010           3D\
\
 64 67  0  0  1  0  0  0  0  0999 V2000\
    2.1040    1.4090    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7090    2.3110    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3100    1.4160    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6340    1.4530    2.5280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9580    0.1570    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.3310   -0.7250    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6260    0.0680    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8800    0.0340   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    3.6530   -5.1730   -1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7720   -4.5400   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3360   -2.5590   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8320   -1.1150    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5080   -0.1380    0.4340 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9750   -3.0380    1.2510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8020   -2.3050    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5180   -3.9640    1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4850   -3.2600    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7050   -4.1840    0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8840   -3.3930    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1090   -2.1120    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6650   -1.9220   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    9.3910   -2.3430   -1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3020   -2.5430   -1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8640   -2.0000   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4820   -3.5580   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.5720   -2.1430    0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.9870   -2.9920    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8310   -2.3010    1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.2480   -0.8400    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0650   -0.6570   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8210    0.0100    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.7570   -0.9040    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.1660   -1.7670   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9440   -1.0230    1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.4800    0.3440   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.9730    0.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.6450    1.4890   -0.5340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.0860    2.3030   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   17.0380    1.5630   -0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.5620    2.4190   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   17.7550    0.5270    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.1070   -0.5800    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.6890   -1.3770    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.7130   -0.6570    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.2360   -1.5320    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   19.0920    0.5950    0.1500 F   0  0  0  0  0  0  0  0  0  0  0  0\
   12.8920    1.3250   -0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 28  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 27  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 25  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 30  1  0  0  0  0\
 27 40  1  0  0  0  0\
 28 29  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 43  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 46  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 46 49  1  0  0  0  0\
 49 50  1  0  0  0  0\
 49 51  1  0  0  0  0\
 49 52  1  0  0  0  0\
 52 53  1  0  0  0  0\
 52 64  2  0  0  0  0\
 53 54  1  0  0  0  0\
 53 61  2  0  0  0  0\
 54 55  1  0  0  0  0\
 54 56  2  0  0  0  0\
 56 57  1  0  0  0  0\
 56 58  1  0  0  0  0\
 58 59  2  0  0  0  0\
 58 63  1  0  0  0  0\
 59 60  1  0  0  0  0\
 59 61  1  0  0  0  0\
 61 62  1  0  0  0  0\
M  END\
>  <SMILES>\
Brc1ccc(N2CN(CCC)C(=O)C23CCN(CC3)CCCC(=O)c2ccc(F)cc2)cc1\
\
>  <name>\
BPSP\
\
>  <logBB>\
-0.01\
\
$$$$\
\
  MOE2010           3D\
\
 55 58  0  0  1  0  0  0  0  0999 V2000\
   -2.0410   -2.3750   -1.6680 Br  0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4860   -3.2100   -0.9940 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0760   -2.9590    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6390   -2.2880    0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0730   -3.5820    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3830   -3.3870    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8290   -4.4490    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9420   -5.0750    0.5060 N   0  0  3  0  0  0  0  0  0  0  0  0\
    4.3250   -4.5560    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0650   -5.6920    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1470   -6.6720    1.5330 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4200   -7.5170    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8180   -6.3770    1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1680   -6.3680    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4930   -7.1440    0.4080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2540   -5.7540    1.4940 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4510   -3.2490    1.2810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7090   -2.5210    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2410   -3.4150    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8340   -2.6140    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5810   -3.2170    1.6630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8080   -1.6360    1.6290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1770   -2.4460   -0.2810 N   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2250   -3.7310   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9930   -4.3910   -0.5670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4820   -3.5690   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8580   -4.4190   -0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9340   -5.4020   -1.4200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1600   -3.8290   -1.5450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3890   -1.6420   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2140   -0.6460   -0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5170   -1.4670   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6950   -2.2100    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9180   -3.1850   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6030   -2.3670    1.1740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8630   -1.2570   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6300   -0.2810    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.0040   -1.1460   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1610   -1.7630    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3600   -0.8700    0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3580    0.3520   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4870    0.7040   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5000    1.1560   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5070    2.1050   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.6370    0.7390    0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.6590   -0.4710    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.5580   -0.7800    1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5200   -1.2780    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5430   -2.2250    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.7280    1.5150    0.3890 F   0  0  0  0  0  0  0  0  0  0  0  0\
   11.2600   -2.8740    0.9520 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3910   -4.6930   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9530   -5.3710   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2420   -4.0770   -1.8050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0700   -4.2820   -2.8250 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 54  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 52  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 13  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 17  1  0  0  0  0\
  9 27  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 16  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 30  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 36 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 51  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 48  2  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  2  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 45 46  2  0  0  0  0\
 45 50  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 48 49  1  0  0  0  0\
 52 53  1  0  0  0  0\
 52 54  1  0  0  0  0\
 54 55  1  0  0  0  0\
M  END\
>  <SMILES>\
Brc1ccc(N2CNC(=O)C23CCN(CC3)CCCC(=O)c2ccc(F)cc2)cc1\
\
>  <name>\
BSP\
\
>  <logBB>\
0.07\
\
$$$$\
\
  MOE2010           3D\
\
 35 35  0  0  0  0  0  0  0  0999 V2000\
   -0.3510    0.1210   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0020   -0.4400   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0520   -0.3670    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0650    1.1320   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8690    0.1730   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1810    0.7510    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2360    0.6810   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4160   -1.1660   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7200   -1.9060   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7380   -1.5490   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1700   -2.7780    0.0500 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2820   -3.7760    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4890   -4.6220    0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6300   -0.5070   -0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2760    0.4370   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0750   -0.6780    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -6.3430   -1.2250    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7790    0.6810    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5050    1.2310   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4650    1.2760    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5900    0.4780    0.0600 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0690    2.2390    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6340    2.6650   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6150    2.7160    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5580    2.5370    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.0190    3.8600   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.3940    4.1060   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.7820    5.1210   -0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.2810    3.0380    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.3530    3.1980    0.0350 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.7530    1.7610    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.3970    0.8870    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.4290    1.4930    0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8540    5.3580   -0.0680 Br  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  2  0  0  0  0\
 10 14  1  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  3  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 34  2  0  0  0  0\
 27 28  2  0  0  0  0\
 27 35  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
M  END\
>  <SMILES>\
Brc1cccnc1CSCCN\\C(=N\\C#N)\\NCC\
\
>  <name>\
12\
\
>  <logBB>\
-2.15\
\
$$$$\
\
  MOE2010           3D\
\
 33 34  0  0  1  0  0  0  0  0999 V2000\
    0.4270   -0.2150    0.2900 Br  0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6800    1.3250    0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0630    1.1300    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4860    0.1300    0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9120    2.2290    0.2610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9890    2.1070    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3400    3.4850    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9540    4.3800    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0070    3.7050    0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1730    2.6300    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3260    2.8760    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7760    2.4410    1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7330    2.3780   -0.7520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8600    4.6190    0.0610 S   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6630    4.3560    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9450    3.8110    0.9670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9340    3.7400   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4030    5.6950    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1230    6.3110    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1210    6.2330   -0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8450    5.4840    0.0100 N   0  0  3  0  0  0  0  0  0  0  0  0\
    6.1760    4.5160    0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7650    6.4780   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1520    6.4370   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6240    7.7780   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6550    8.1070   -0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5200    8.5990   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4310    9.6760   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4040    7.8030   -0.1000 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4530    8.1420   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9630    5.2510    0.0330 N   0  3  0  0  0  0  0  0  0  0  0  0\
    8.3830    4.1560    0.0800 O   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1900    5.4160    0.0330 O   0  5  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 10  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  2  0  0  0  0\
 23 29  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 31  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 31 32  2  0  0  0  0\
 31 33  1  0  0  0  0\
M  CHG  1  31   1\
M  CHG  1  33  -1\
M  END\
>  <SMILES>\
Brc1cccnc1CSCCNc1[nH]ccc1[N+](=O)[O-]\
\
>  <name>\
BBCPD12\
\
>  <CAS NO>\
112598-28-4\
\
>  <logBB>\
-0.67\
\
$$$$\
\
  MOE2010           3D\
\
  5  4  0  0  0  0  0  0  0  0999 V2000\
    0.1550   -0.8720    0.4050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0080    0.0440   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9100    0.3130   -0.6940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8090   -0.1180   -0.8930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2900    0.8520    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
M  END\
>  <SMILES>\
C\
\
>  <name>\
Methane\
\
>  <CAS NO>\
74-82-8\
\
>  <logBB>\
0.035\
\
$$$$\
\
  MOE2010           3D\
\
  9  8  0  0  0  0  0  0  0  0999 V2000\
    0.1960    0.2880   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4930    0.2820   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5880   -0.6190    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6630    1.1520    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2890    0.3850    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7580    1.2600   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0590   -0.5280    0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1350   -0.4010    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6360   -1.4170    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
M  END\
>  <SMILES>\
C(C)=C\
\
>  <name>\
Propene\
\
>  <CAS NO>\
115-07-1\
\
>  <logBB>\
-0.06\
\
$$$$\
\
  MOE2010           3D\
\
 10  9  0  0  0  0  0  0  0  0999 V2000\
    0.1490   -0.0150   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0210    1.0560   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7240   -0.6600    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3800   -0.5400    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4930   -1.6220    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5780    0.2630   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4650    1.3440   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8090   -0.2610    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9820   -1.3320    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6820    0.3850   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
M  END\
>  <SMILES>\
C(C=C)=C\
\
>  <name>\
1,3-Butadiene\
\
>  <CAS NO>\
106-99-0\
\
>  <logBB>\
-0.166\
\
$$$$\
\
  MOE2010           3D\
\
 20 19  0  0  0  0  0  0  0  0999 V2000\
   -0.0820    1.5400    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0010    0.0050    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6900   -0.5000    1.3040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4310   -0.5630   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7500   -0.4810   -1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1970   -0.0210   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9060    1.9970    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5300    1.9370   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6970    1.8780    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1030   -0.2450    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8090   -1.5890    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6820   -0.0540    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9680   -0.2180   -0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4230   -1.6580   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0090   -0.2500    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7400   -1.5780   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2050   -0.1470   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2730    1.0690   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8140   -0.3820   -0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6270   -0.4170   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  7  1  0  0  0  0\
  1  8  1  0  0  0  0\
  1  9  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  3 10  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 12  1  0  0  0  0\
  4 13  1  0  0  0  0\
  4 14  1  0  0  0  0\
  4 15  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 16  1  0  0  0  0\
  5 17  1  0  0  0  0\
  6 18  1  0  0  0  0\
  6 19  1  0  0  0  0\
  6 20  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CC)(C)(C)C\
\
>  <name>\
2,2-Dimethylbutane\
\
>  <CAS NO>\
75-83-2\
\
>  <logBB>\
1.039\
\
$$$$\
\
  MOE2010           3D\
\
 20 19  0  0  0  0  0  0  0  0999 V2000\
    0.0780    1.5400    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0180    0.0210    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4660   -0.5120   -0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2010   -0.0840   -1.2870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4410   -2.0470    0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8190   -2.6730    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1200    1.8460    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2700    1.9870   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5110    1.9530    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5360   -0.3550   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4920   -0.3680    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0010   -0.0910    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7060   -0.4790   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2370   -0.4380   -1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2450    1.0050   -1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9390   -2.5030   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8470   -2.3100    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7210   -3.7400    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3700   -2.2040    1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4130   -2.5850   -0.6120 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  7  1  0  0  0  0\
  1  8  1  0  0  0  0\
  1  9  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 10  1  0  0  0  0\
  2 11  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3 12  1  0  0  0  0\
  4 13  1  0  0  0  0\
  4 14  1  0  0  0  0\
  4 15  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 16  1  0  0  0  0\
  5 17  1  0  0  0  0\
  6 18  1  0  0  0  0\
  6 19  1  0  0  0  0\
  6 20  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CC)(CC)C\
\
>  <name>\
3-Methylpentane\
\
>  <CAS NO>\
96-14-0\
\
>  <logBB>\
1.011\
\
$$$$\
\
  MOE2010           3D\
\
 17 16  0  0  0  0  0  0  0  0999 V2000\
    0.0790   -0.0280    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8190    0.5950    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0280   -0.6220   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0680   -0.7130    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3250    0.8430    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3300    1.4450    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2900    1.5390   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5980   -0.0010    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5880   -0.6020   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6250   -0.7000    0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8490    0.8770    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8640    1.4810    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8310    1.5720   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1170    0.0410   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1490   -0.5510   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1810   -0.6430    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0000    0.6890    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CC)CC\
\
>  <name>\
Pentane\
\
>  <CAS NO>\
109-66-0\
\
>  <logBB>\
0.7173\
\
$$$$\
\
  MOE2010           3D\
\
 20 19  0  0  0  0  0  0  0  0999 V2000\
   -0.0540    1.5470   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0140    0.0200   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7180   -0.5210   -1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7350   -0.4810    1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0090   -0.1200    2.5500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6900   -0.7450    3.7590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9450    1.9920   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5150    1.8740   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6580    1.9560    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0120   -0.3690   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7500   -0.1610   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7400   -1.6160   -1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1940   -0.2080   -2.1710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8300   -1.5730    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7560   -0.0790    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0140    0.9660    2.6860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0300   -0.4670    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7020   -1.8370    3.6830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7240   -0.3950    3.8500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1580   -0.4730    4.6760 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  7  1  0  0  0  0\
  1  8  1  0  0  0  0\
  1  9  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2 10  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 12  1  0  0  0  0\
  3 13  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 14  1  0  0  0  0\
  4 15  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 16  1  0  0  0  0\
  5 17  1  0  0  0  0\
  6 18  1  0  0  0  0\
  6 19  1  0  0  0  0\
  6 20  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCC)(C)C\
\
>  <name>\
2-Methylpentane\
\
>  <CAS NO>\
107-83-5\
\
>  <logBB>\
0.97\
\
$$$$\
\
  MOE2010           3D\
\
 23 22  0  0  1  0  0  0  0  0999 V2000\
    0.1050   -0.1900    0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8150    0.2570   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1590   -1.2220   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0360   -0.2090    1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3150    0.6120   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1930    1.6450    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3420    0.6290   -1.3090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6160    0.0180    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6440   -1.0490    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6120    0.0770    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8900    0.6950   -0.2210 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.8540    0.6470   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9700    2.1680    0.1900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8620    2.6500   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9980    2.2730    1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1130    2.7350   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1270   -0.0950    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2150   -0.0320    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9930   -1.1560    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4330    0.3660   -0.3760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3640    0.3630   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2470   -0.3070   -0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7090    1.3720   -0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 17  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCC)(CC)C\
\
>  <name>\
3-Methylhexane\
\
>  <CAS NO>\
589-34-4\
\
>  <logBB>\
0.8995\
\
$$$$\
\
  MOE2010           3D\
\
 20 19  0  0  0  0  0  0  0  0999 V2000\
    0.2470    0.0880    0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1700    0.6640   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2430    0.7890    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6410   -0.5460    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5060   -0.7640    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5350   -1.3530    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4650   -1.4730   -0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7660    0.0940   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7310    0.6840   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7990    0.8050    0.7990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0290   -0.7690   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0620   -1.3590    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9960   -1.4780   -0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2900    0.0880   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2660    0.6750   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3290    0.7980    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5470   -0.7680   -0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5560   -1.4670   -0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6160   -1.3470    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4370   -0.1370   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCC)CC\
\
>  <name>\
Hexane\
\
>  <CAS NO>\
110-54-3\
\
>  <logBB>\
0.76\
\
$$$$\
\
  MOE2010           3D\
\
 23 22  0  0  0  0  0  0  0  0999 V2000\
   -0.2300   -0.0070   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1850   -0.5790   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1930   -0.7100    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6590    0.6300    0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4890    0.8430    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4870    1.4270    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4800    1.5560   -0.7850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7500   -0.0190   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7460   -0.6040   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7510   -0.7330    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0150    0.8390    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0180    1.4260    0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0150    1.5510   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2760   -0.0240   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2720   -0.6120   -0.9500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2760   -0.7360    0.8100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5400    0.8330    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5500    1.4200    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5470    1.5430   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7960   -0.0220   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6880    0.6110    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8350   -0.7210    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8330   -0.6000   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCC)CCC\
\
>  <name>\
Heptane\
\
>  <CAS NO>\
142-82-5\
\
>  <logBB>\
0.6873\
\
$$$$\
\
  MOE2010           3D\
\
 24 23  0  0  0  0  0  0  0  0999 V2000\
    0.2640   -0.1040   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6510    0.4950   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1870   -0.8540    0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3200   -0.6240   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4780    0.7870    0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3760    1.3130    0.9730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5050    1.5480   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7770   -0.0190    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8770   -0.5400   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7410   -0.7870    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9900    0.8850    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8840    1.4110    1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0270    1.6490   -0.5590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2950    0.0850    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4060   -0.4340   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2520   -0.6860    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5010    0.9970    0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3950    1.5060    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5310    1.7780   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7830    0.2160    0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8870   -0.5500    1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7940    0.4190   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7000   -0.1740   -0.3110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7410    1.1750   -1.1520 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCC=C)CCC\
\
>  <name>\
1-Octene\
\
>  <CAS NO>\
111-66-0\
\
>  <logBB>\
0.74\
\
$$$$\
\
  MOE2010           3D\
\
 23 22  0  0  0  0  0  0  0  0999 V2000\
    0.0610    0.0240    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1040    1.0120   -0.1380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8690   -0.4570    0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0130    0.1670    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2750   -0.8210   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2660   -0.9310   -1.1540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1580   -2.2130    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1970   -2.6730    0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2300   -2.1660    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9430   -2.8810    0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5710   -0.0980    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6080    0.0040    1.4430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5530    0.9200   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8430   -0.8000   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7810   -0.9650   -1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9360   -1.7830    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0890    0.0280    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1550    0.1980    1.2650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0170    1.0100   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3550   -0.6660   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3340   -0.8240   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4760   -1.6390    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2330   -0.0570   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCCC)(C)C\
\
>  <name>\
2-Methylhexane\
\
>  <CAS NO>\
591-76-4\
\
>  <logBB>\
0.86\
\
$$$$\
\
  MOE2010           3D\
\
 26 25  0  0  0  0  0  0  0  0999 V2000\
    0.1510    0.0170    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1290    0.6840    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0860    0.6290   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7360   -0.6240    0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4130   -0.8300    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4320   -1.4510    1.0400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3870   -1.5100   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6690    0.0380    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6470    0.6510   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6820    0.7260    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9370   -0.8160    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9630   -1.4230    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9210   -1.5100   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1940    0.0530    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1690    0.6570   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2090    0.7490    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4620   -0.8010    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    6.4450   -1.5010   -0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7170    0.0670   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6990    0.6650   -0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7400    0.7670    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9810   -0.7780   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0480   -1.3630    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0030   -1.4690   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8660   -0.1370   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCCC)CCC\
\
>  <name>\
Octane\
\
>  <CAS NO>\
111-65-9\
\
>  <logBB>\
0.689\
\
$$$$\
\
  MOE2010           3D\
\
 27 26  0  0  0  0  0  0  0  0999 V2000\
   -0.1680    0.0610   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1480   -0.6620   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0520   -0.4850    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6910    0.7280   -0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4610    0.8610   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4350    1.5970    0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5320    1.4180   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6810   -0.0470   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6980   -0.7860   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6040   -0.6020    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9810    0.7600   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9640    1.5000    0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0580    1.3130   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2000   -0.1490    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2140   -0.8930   -0.6650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1250   -0.6990    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5020    0.6540    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4860    1.4000    0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5760    1.2050   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7190   -0.2580    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7230   -1.0140   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6530   -0.7990    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9980    0.5290    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1390    1.2530    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.9620    0.3800   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8690    0.9750   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8710   -0.3330   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCCC)CCC=C\
\
>  <name>\
1-Nonene\
\
>  <CAS NO>\
124-11-8\
\
>  <logBB>\
0.86\
\
$$$$\
\
  MOE2010           3D\
\
 29 28  0  0  0  0  0  0  0  0999 V2000\
    0.1340    0.0180    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7510    0.6600    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0410   -0.6040   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1380   -0.6390    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3950    0.8650    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4380    1.5030    1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3470    1.5270   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6500   -0.0040    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5990   -0.6500   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6950   -0.6610    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9160    0.8530    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9620    1.5050    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8750    1.5030   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1730   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.2100   -0.6690    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4400    0.8390   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4820    1.4920    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    7.6520   -0.6870   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    8.9640    0.8140   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0070    1.4750    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9490    1.4530   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2120   -0.0540   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2140   -0.7080   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2750   -0.6810    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1080    0.5720   -0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCCC)CCCC\
\
>  <name>\
Nonane\
\
>  <CAS NO>\
111-84-2\
\
>  <logBB>\
0.52\
\
$$$$\
\
  MOE2010           3D\
\
 30 29  0  0  0  0  0  0  0  0999 V2000\
    0.2590    0.2100    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2110    0.9490   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2760    0.7440    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6550   -0.3910    0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4820   -0.6810   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4840   -1.4240    0.7910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4140   -1.2300   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7750    0.1320    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7660    0.8760   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    9.0470   -0.9410   -0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0550   -1.7060    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9910   -1.4700   -1.3220 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   10.4530    0.5950   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.2770   -0.2840    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1900   -1.0040    1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.1750    0.3250    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCCC=C)CCCC\
\
>  <name>\
1-Decene\
\
>  <CAS NO>\
872-05-9\
\
>  <logBB>\
0.96\
\
$$$$\
\
  MOE2010           3D\
\
 26 25  0  0  0  0  0  0  0  0999 V2000\
    0.2680    0.0500   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3640    0.9230   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6510   -0.4750   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1530    0.4090    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4840   -0.8690   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5420   -1.1980   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2970   -2.1060    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3430   -2.5980    0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0870   -2.8420    0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3030   -1.8410    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7680   -0.0900    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7320    0.2430    1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8040    0.8180   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0510   -0.8940   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0540   -1.2940   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0890   -1.7470    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2950   -0.0280    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2890    0.3810    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2720    0.8240   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5750   -0.8330   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5800   -1.2520   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6100   -1.6760    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8150    0.0260    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7180   -0.5710   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8280    0.8590   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8550    0.4370    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCCCC)(C)C\
\
>  <name>\
2-Methylheptane\
\
>  <CAS NO>\
592-27-8\
\
>  <logBB>\
0.98\
\
$$$$\
\
  MOE2010           3D\
\
 32 31  0  0  0  0  0  0  0  0999 V2000\
    0.2090   -0.0130   -0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1620    0.5350   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1590    0.7100    0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6730   -0.6580    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4770   -0.8470    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4760   -1.4070    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4800   -1.5820   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7290    0.0250   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7230    0.5890   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7210    0.7590    0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0010   -0.8200    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0030   -1.3910    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0130   -1.5470   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2560    0.0520   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2560    0.6220   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2440    0.7790    0.7930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5270   -0.7950    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5240   -1.3690    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5430   -1.5190   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7820    0.0780   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7860    0.6500   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7640    0.8030    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0540   -0.7670    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0510   -1.3380    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0730   -1.4930   -0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3060    0.1080    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3160    0.6790   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2940    0.8340    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.5750   -0.7250    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6120   -1.2850    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6350   -1.4380   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.4570   -0.0780    0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCCCC)CCCC\
\
>  <name>\
Decane\
\
>  <CAS NO>\
124-18-5\
\
>  <logBB>\
0.665\
\
$$$$\
\
  MOE2010           3D\
\
 29 28  0  0  0  0  0  0  0  0999 V2000\
    0.1510   -0.0660    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2530    0.7880    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0460    0.3200   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7250   -0.6410    0.8240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4110   -0.9350    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5530   -1.2930    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2170   -2.1510   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3000   -2.6900   -0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1420   -1.8540   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0460   -2.8580   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6340   -0.0900    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5190    0.2630   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6680    0.8050    0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9640   -0.8370    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0590   -1.2390    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9910   -1.6870   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1500    0.0840   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1400    0.9330    0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0510    0.4920   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4790   -0.6630    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4890   -1.5130   -0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5790   -1.0710    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6640    0.2550   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6660    1.1010    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5680    0.6680   -1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9870   -0.4870   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0300   -1.3210   -0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1290   -0.8850    0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8200    0.1890   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
M  END\
>  <SMILES>\
C(CCCCCC)(C)C\
\
>  <name>\
2-Methyloctane\
\
>  <CAS NO>\
3221-61-2\
\
>  <logBB>\
1.05\
\
$$$$\
\
  MOE2010           3D\
\
 27 27  0  0  1  0  0  0  0  0999 V2000\
    0.1090    0.0240   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0560   -0.1020   -1.3350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3550   -0.8650    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6690    1.2840    0.1710 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.6740    1.3300    1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1230    1.1600   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7430    1.9640    0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1950    1.1920   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5600    0.2140    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0220    2.5570   -0.3740 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.0100    2.5300   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6760    3.8430    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1200    4.7250   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7560    3.8890    1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6830    3.9200   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4990    2.6020    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9820    3.4810   -0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5590    2.7280    1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2630    1.3400   -0.3600 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.2720    1.2870   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7120    1.4060    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2680    0.5200   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7690    1.4620    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2170    2.2870   -0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5720    0.0860    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6290    0.0690    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0910   -0.8110   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 25  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 16  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 25  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
M  END\
>  <SMILES>\
C1C(C)C(CCC1C)C\
\
>  <name>\
1,2,4-Trimethylcyclohexane\
\
>  <CAS NO>\
2234-75-5\
\
>  <logBB>\
1.02\
\
$$$$\
\
  MOE2010           3D\
\
  9  9  0  0  0  0  0  0  0  0999 V2000\
   -0.0510    0.1380    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1710   -0.5200   -0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0340   -0.3720    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7310    1.4050   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1420    1.6040   -1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3470    1.7520    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7600    1.4620    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3590    1.6980   -0.8250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1540    1.8470    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  7  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
M  END\
>  <SMILES>\
C1CC1\
\
>  <name>\
Cyclopropane\
\
>  <CAS NO>\
75-19-4\
\
>  <logBB>\
0.055\
\
$$$$\
\
  MOE2010           3D\
\
 24 24  0  0  1  0  0  0  0  0999 V2000\
    0.0600   -0.0900   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9650    0.4420    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1240   -0.1960   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1790    0.7200    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1000    1.7260   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2090    0.8510    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4800    0.0540   -0.1810 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -2.6770    0.4300   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6460    0.5250    0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6540    1.6180    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5730    0.1180    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6100    0.2260    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3410   -1.4900   -0.3010 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.8840   -1.6970   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6710   -2.2440   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3500   -1.8510   -1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1660   -2.1780    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5120   -3.3060   -0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3870   -2.0430    0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7710   -1.7970    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3370   -3.1370    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0260   -1.4730    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6390   -2.1560    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4970   -1.4310    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 22  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 13  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 19  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
M  END\
>  <SMILES>\
C1CCCC(C)C1C\
\
>  <name>\
1,2-Dimethylcyclohexane\
\
>  <CAS NO>\
583-57-3\
\
>  <logBB>\
1.07\
\
$$$$\
\
  MOE2010           3D\
\
 18 18  0  0  0  0  0  0  0  0999 V2000\
    0.0690   -0.0670    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5230   -0.5550   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3660   -0.3530    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5330   -0.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7680   -1.2920    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7480   -0.8700   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3230    0.7820    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3290    0.9730    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4840    1.8490   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6290    1.8160   -1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7250    2.8600   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0540    1.4540   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6550    1.7840   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2460    1.9160    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7550    0.7240   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3080   -0.0770    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7950    0.5370   -1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2710    1.6690   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 15  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
M  END\
>  <SMILES>\
C1CCCC1C\
\
>  <name>\
Methylcyclopentane\
\
>  <CAS NO>\
96-37-7\
\
>  <logBB>\
0.931\
\
$$$$\
\
  MOE2010           3D\
\
 18 18  0  0  0  0  0  0  0  0999 V2000\
   -0.0120    0.0830   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8210   -0.3170   -0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2980   -0.0860    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1350    1.5810   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2750    1.7600   -1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7880    2.0960   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3150    2.1670    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4340    3.2260    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1070    2.1200    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6100    1.4170    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4200    1.8170    0.7340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8960    1.5860   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4640   -0.0820    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3230   -0.2600    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3860   -0.5960    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2830   -0.6680   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1640   -1.7260   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4920   -0.6210   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 16  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
M  END\
>  <SMILES>\
C1CCCCC1\
\
>  <name>\
Cyclohexane\
\
>  <CAS NO>\
110-82-7\
\
>  <logBB>\
1.015\
\
$$$$\
\
  MOE2010           3D\
\
 21 21  0  0  0  0  0  0  0  0999 V2000\
    0.0420   -0.4060    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5160   -1.2160   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1680   -0.6190    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5810    0.5200    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4340   -0.2780   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4940   -0.0660   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0840    0.8870    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9530    0.7480    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5860    1.8280    0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5740    1.0020    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7050    1.2870   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0170    1.8010    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3090   -0.3080    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3020   -0.5190    1.7470 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3580   -0.2100    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6680   -1.4730   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1760   -2.4070    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8040   -1.3320   -1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1780   -1.5920    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7460   -2.4000   -0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0520   -1.8800    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 19  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
M  END\
>  <SMILES>\
C1CCCCC1C\
\
>  <name>\
Methylcyclohexane\
\
>  <CAS NO>\
108-87-2\
\
>  <logBB>\
0.96\
\
$$$$\
\
  MOE2010           3D\
\
 30 30  0  0  0  0  0  0  0  0999 V2000\
   -1.0670    0.0400   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3580   -0.8530   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0300    0.0590   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3890    0.9180   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6460    0.0340    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2210    0.0100    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5230    0.0070    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8670    1.2610   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5810    1.3380   -1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5180    2.1730    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3920    1.2350   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8060    2.1150   -0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6950    1.3000    0.8750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9710   -0.0290   -0.7980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0580   -0.0450   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7860   -0.0260   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3560   -1.2770   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6600   -1.3530    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7430   -2.1670   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8300   -1.2600   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4580   -2.1600    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5400   -1.3330   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0830   -1.1980    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5130   -1.2860    2.0960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2840   -2.1280    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0060   -1.1290    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1210    1.2870    1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0320    1.2500    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3470    2.2080    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5590    1.3680    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 23  1  0  0  0  0\
  5 27  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6 20  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
M  END\
>  <SMILES>\
C1CCCCC1C(C)(C)C\
\
>  <name>\
t-Butylcyclohexane \
\
>  <logBB>\
0.61\
\
$$$$\
\
  MOE2010           3D\
\
  6  5  0  0  0  0  0  0  0  0999 V2000\
    0.0820    0.0000    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4760    0.9300    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4760   -0.9300    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4180    0.0000   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9760   -0.9300   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9760    0.9300   -0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
M  END\
>  <SMILES>\
C=C\
\
>  <name>\
ethylene\
\
>  <CAS NO>\
74-85-1\
\
>  <logBB>\
0.305\
\
$$$$\
\
  MOE2010           3D\
\
  8  7  0  0  0  0  0  0  0  0999 V2000\
   -0.0190    1.5380    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0020    0.0150    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6530    2.1640   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8810    2.1380   -1.4330 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8540    2.1210    1.4770 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    0.5250   -0.3840    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0130   -0.4000    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5090   -0.3740   -0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  2  6  1  0  0  0  0\
  2  7  1  0  0  0  0\
  2  8  1  0  0  0  0\
M  END\
>  <SMILES>\
ClC(Cl)(Cl)C\
\
>  <name>\
1,1,1-Trichloroethane\
\
>  <CAS NO>\
71-55-6\
\
>  <logBB>\
0.0297\
\
$$$$\
\
  MOE2010           3D\
\
  8  7  0  0  0  0  0  0  0  0999 V2000\
   -0.0040    0.1860   -1.5470 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    0.8850   -1.0490   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2930   -1.8610    0.4880 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.5650   -2.2460   -1.7330 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.9870   -0.3470    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6880    0.1700   -0.4540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5640    0.4030    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9680   -1.4480    1.2230 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
M  END\
>  <SMILES>\
ClC(Cl)(Cl)CCl\
\
>  <name>\
1,1,1,2-tetrachloroethane\
\
>  <CAS NO>\
630-20-6\
\
>  <logBB>\
0.33\
\
$$$$\
\
  MOE2010           2D\
\
  6  5  0  0  0  0  0  0  0  0999 V2000\
    0.1080    0.1650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8280   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1080   -2.7630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1720   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1080   -2.7630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1080    0.1650    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
M  END\
>  <SMILES>\
ClC(Cl)=C(Cl)Cl\
\
>  <name>\
tetrachloroethylene\
\
>  <CAS NO>\
127-18-4\
\
>  <logBB>\
0.37\
\
$$$$\
\
  MOE2010           3D\
\
  8  7  0  0  0  0  0  0  0  0999 V2000\
   -0.8470    0.0190   -1.7110 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3150   -0.2710   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4170   -0.5690    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9230    1.2340    0.7070 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3720   -1.3580    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2810   -1.0800   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9980   -2.2950   -0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6510   -1.5590    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
M  END\
>  <SMILES>\
ClC(Cl)C\
\
>  <name>\
1,1-dichloroethane\
\
>  <CAS NO>\
75-34-3\
\
>  <logBB>\
-0.28\
\
$$$$\
\
  MOE2010           3D\
\
 12 11  0  0  0  0  0  0  0  0999 V2000\
    0.0650   -0.4770    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4350   -0.4180   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6460   -0.8150   -1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3650   -1.4030    1.1580 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0540    1.2600    0.0300 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    0.8130    0.2040   -0.7240 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2050    0.1930   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5850   -0.8320   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4180    0.7210    0.4900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7210    0.7120   -1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3610    0.0600    1.4880 F   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4870   -1.7680    0.2970 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  6  1  0  0  0  0\
  1 11  1  0  0  0  0\
  1 12  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
M  END\
>  <SMILES>\
ClC(Cl)C(F)(F)OC\
\
>  <name>\
Methoxyflurane\
\
>  <CAS NO>\
76-38-0\
\
>  <logBB>\
0.2063\
\
$$$$\
\
  MOE2010           3D\
\
  8  7  0  0  0  0  0  0  0  0999 V2000\
    0.1780   -0.0040   -0.6680 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1390    0.9250    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7820    1.2380    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4410    2.3970   -0.8620 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3850    0.0550    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8010   -0.1890   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1590   -0.8840    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6710    0.8510    1.1600 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
M  END\
>  <SMILES>\
ClC(Cl)CCl\
\
>  <name>\
1,1,2-trichloroethane\
\
>  <CAS NO>\
79-00-5\
\
>  <logBB>\
-0.1\
\
$$$$\
\
  MOE2010           3D\
\
  5  4  0  0  0  0  0  0  0  0999 V2000\
   -0.0810   -0.2460   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6050   -0.9200    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2130    0.4670   -1.4390 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    0.6970    1.0690    0.6200 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.1680   -1.1190   -1.1810 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
M  END\
>  <SMILES>\
ClC(Cl)Cl\
\
>  <name>\
Trichloromethane\
\
>  <logBB>\
0.2437\
\
$$$$\
\
  MOE2010           3D\
\
 12 11  0  0  1  0  0  0  0  0999 V2000\
    0.6900    0.8990    0.4900 F   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0830   -0.3640    0.1620 C   0  0  3  0  0  0  0  0  0  0  0  0\
    0.9210   -0.9970    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5550   -0.3650   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7740    0.4450   -1.3040 F   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9490   -1.6130   -0.5940 F   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3770    0.0760    0.8240 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7340   -0.0150    0.4570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9550    0.2890   -0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4300    0.7760    1.3100 F   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1480   -1.2840    0.6810 F   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0390   -0.9710   -1.1470 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
M  END\
>  <SMILES>\
ClC(F)C(F)(F)OC(F)F\
\
>  <name>\
Enflurane\
\
>  <CAS NO>\
13838-16-9\
\
>  <logBB>\
0.19\
\
$$$$\
\
  MOE2010           3D\
\
 12 11  0  0  1  0  0  0  0  0999 V2000\
   -0.3270   -0.3620    1.1040 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4620   -0.3240    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5020    0.6100   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5510   -0.4610    1.2630 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7410   -0.9430    0.6360 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.5490   -1.9150    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3490    0.0210   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5050   -0.4560   -0.9000 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5990    1.2370    0.1470 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5040    0.2090   -1.4290 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9270   -1.2710    1.9450 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4340   -1.3920   -0.4610 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
M  END\
>  <SMILES>\
ClC(OC(F)F)C(F)(F)F\
\
>  <name>\
Isoflurane\
\
>  <CAS NO>\
26675-46-7\
\
>  <logBB>\
0.305\
\
$$$$\
\
  MOE2010           3D\
\
  8  7  0  0  0  0  0  0  0  0999 V2000\
   -0.0150    1.3950    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0200    0.0460   -0.0380 F   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2530    1.8530   -0.0410 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6580    1.8320   -1.0850 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7280    1.8830    1.2640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0790    1.3370    2.7550 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7570    2.9760    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7550    1.5100    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
M  END\
>  <SMILES>\
ClCC(F)(F)F\
\
>  <name>\
1,1,1-Trifluoro-2-chloroethane\
\
>  <CAS NO>\
75-88-7\
\
>  <logBB>\
-0.16125\
\
$$$$\
\
  MOE2010           3D\
\
  8  7  0  0  0  0  0  0  0  0999 V2000\
   -0.0800    0.0560   -0.6190 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.4870   -0.6750   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8340   -1.2390   -1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3120   -1.3760    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4790    0.4030    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6540    1.1030   -0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1320    0.9680    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0460   -0.3280    0.6220 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
M  END\
>  <SMILES>\
ClCCCl\
\
>  <name>\
1,2-dichloroethane\
\
>  <CAS NO>\
107-06-2\
\
>  <logBB>\
-0.14\
\
$$$$\
\
  MOE2010           3D\
\
 50 50  0  0  0  0  0  0  0  0999 V2000\
    0.4660   -0.9150   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2830   -1.2950   -1.4930 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3090   -0.0380    0.3480 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4940    0.5510   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5290   -0.5220   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4830   -0.0720   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1940   -1.1550   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7080   -1.1860    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1280    1.4170   -1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7620    0.8150   -2.2980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3280    2.1210   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9930    1.9860   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0780    1.4560    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3490    2.2150    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9880    1.9650    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3160    0.8750    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6260   -1.3610    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8420   -2.4060    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3290   -1.3510    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8440   -0.4760    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6000    0.5650    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1020   -0.4840   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0350   -0.9490    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2680   -1.9960    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7760   -0.9350    2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2620   -0.1070    0.8730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1550   -0.4060   -0.1540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9720   -1.2530   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3060    0.3730   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9520    0.0710   -1.1690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6210    1.4800    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6860    1.7680    1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8280    2.6060    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5310    0.9980    1.6780 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8520    1.2710    2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7780    2.2350    0.2760 N   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7640    1.9140   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.7470    2.3060   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9170    0.8320   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.3670    2.5380   -2.1080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.3020    3.6280   -2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4000    2.1680   -2.4590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.5750    2.1570   -3.3580 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    9.0950    3.3990    1.1210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7690    4.0720    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2020    4.0050    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7790    2.9670    2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.7140    2.4380    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1430    2.3070    3.0140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1690    4.3850    3.4190 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1  3  1  0  0  0  0\
  1 17  1  0  0  0  0\
  3  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  9  1  0  0  0  0\
  4 13  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 34  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 31 32  2  0  0  0  0\
 31 36  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 44  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  1  0  0  0  0\
 44 47  1  0  0  0  0\
 47 48  1  0  0  0  0\
 47 49  1  0  0  0  0\
 47 50  1  0  0  0  0\
M  END\
>  <SMILES>\
ClCCN(CCCl)c1ccc(cc1)CCCC(OC(C)(C)C)=O\
\
>  <name>\
Tertbutylchlorambucil\
\
>  <logBB>\
1\
\
$$$$\
\
  MOE2010           3D\
\
 21 20  0  0  0  0  0  0  0  0999 V2000\
    0.0310   -0.0110    0.7290 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1050    0.6090    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9450    1.5610   -0.6950 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3660    0.0900    0.3210 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4690   -0.6780    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5460    0.6410   -0.3230 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3480    0.6990   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6720    1.6650    0.0470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7920   -0.1890   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6710   -1.2110   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0010   -0.2430    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2080    0.5240   -0.8520 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    0.2170   -0.9840    1.4350 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6950   -1.6050    1.9920 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3240    0.5180    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9200    0.3920    1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2520    1.6000    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0080   -0.1280   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1110   -1.2090   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4420    0.0450   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6370    0.5460   -0.8980 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1 13  1  0  0  0  0\
  1 15  1  0  0  0  0\
  2  3  2  0  0  0  0\
  2  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 13 14  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
M  END\
>  <SMILES>\
ClCCN(N=O)C(=O)NCCCl\
\
>  <name>\
Carmustine\
\
>  <CAS NO>\
154-93-8\
\
>  <logBB>\
-0.52\
\
$$$$\
\
  MOE2010           3D\
\
  5  4  0  0  0  0  0  0  0  0999 V2000\
    0.0090   -0.0130    0.6820 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.3080    0.9040   -0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7680    1.5620    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8870    1.5020   -0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5440   -0.1730   -0.7500 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
M  END\
>  <SMILES>\
ClCCl\
\
>  <name>\
Dichloromethane \
\
>  <CAS NO>\
75-09-2\
\
>  <logBB>\
-0.226\
\
$$$$\
\
  MOE2010           3D\
\
 12 11  0  0  1  0  0  0  0  0999 V2000\
   -0.0790    1.3050   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2500   -0.0400    0.0540 F   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2470    1.5520   -0.1010 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7520    1.7740   -1.1620 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0420    1.4720   -2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0330    2.2880   -2.4310 F   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3930    0.1940   -2.3200 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6640    1.9510    1.2500 C   0  0  1  0  0  0  0  0  0  0  0  0\
    0.0940    1.3280    2.7370 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4950    3.3030    1.2010 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6800    1.6270   -3.2160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7390    1.7580    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  8  1  0  0  0  0\
  4  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 12  1  0  0  0  0\
M  END\
>  <SMILES>\
Cl[C@@H](F)C(F)(F)OC(F)F\
\
>  <name>\
Enflurane\
\
>  <CAS NO>\
13838-16-9\
\
>  <logBB>\
0.24\
\
$$$$\
\
  MOE2010           3D\
\
 12 11  0  0  1  0  0  0  0  0999 V2000\
    0.0190    1.5940    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3780    0.3250   -0.0770 F   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1230    2.2250    0.6870 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3240    2.2070   -0.9350 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1240    1.6500    1.2390 C   0  0  1  0  0  0  0  0  0  0  0  0\
   -2.5740    0.8150    0.5920 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7710    1.0080    2.4660 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5600    1.9440    3.5040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3380    2.8630    3.0870 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7260    2.5880    3.7430 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4260    2.6920    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2080    1.4520    4.4140 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 12  1  0  0  0  0\
M  END\
>  <SMILES>\
Cl[C@@H](OC(F)F)C(F)(F)F\
\
>  <name>\
Isoflurane\
\
>  <CAS NO>\
26675-46-7\
\
>  <logBB>\
0.42\
\
$$$$\
\
  MOE2010           3D\
\
  6  5  0  0  0  0  0  0  0  0999 V2000\
    0.1770   -0.0730   -0.0110 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3950   -0.7580   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3480   -1.8400   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5430   -0.0760    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6240    1.6480    0.0100 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0450   -0.9360    0.0100 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
M  END\
>  <SMILES>\
Cl\\C(\\Cl)=C\\Cl\
\
>  <name>\
Trichloroethene\
\
>  <CAS NO>\
79-01-6\
\
>  <logBB>\
0.2617\
\
$$$$\
\
  MOE2010           3D\
\
  6  5  0  0  0  0  0  0  0  0999 V2000\
    0.0960   -0.0470   -0.0010 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4660   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4450   -1.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5950   -0.0370   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5630    1.3120   -0.0010 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7780   -0.6860    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
M  END\
>  <SMILES>\
Cl\\C=C(\\F)/F\
\
>  <name>\
1-Chloro-2,2-difluroethylene\
\
>  <logBB>\
-0.02\
\
$$$$\
\
  MOE2010           2D\
\
  6  5  0  0  0  0  0  0  0  0999 V2000\
   -0.1620    0.0170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    0.8340   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2490   -2.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1660   -1.3760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7510   -2.2860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1620    0.0170    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
M  END\
>  <SMILES>\
Cl\\C=C/Cl\
\
>  <name>\
cis 1,2-dichloroethene\
\
>  <CAS NO>\
156-59-2\
\
>  <logBB>\
-0.13\
\
$$$$\
\
  MOE2010           3D\
\
  6  5  0  0  0  0  0  0  0  0999 V2000\
   -0.1630   -0.0150    0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.4630   -0.5550    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5440   -1.6340    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4960    0.2820   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4150    1.3610   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1220   -0.2580   -0.0020 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
M  END\
>  <SMILES>\
Cl\\C=C\\Cl\
\
>  <name>\
trans 1,2-dichloroethene\
\
>  <CAS NO>\
156-60-5\
\
>  <logBB>\
0.04\
\
$$$$\
\
  MOE2010           3D\
\
 23 24  0  0  0  0  0  0  0  0999 V2000\
    0.1610   -0.4300    1.1430 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3810    0.0200    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5550   -0.4510    1.1490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0820   -0.0120    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2800   -1.0280    0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5630   -1.6020   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1580   -1.5780   -0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5360   -0.9910    0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6230   -0.9710    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7860   -2.2550   -2.2670 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    2.4230   -2.3460   -2.2990 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    3.7440   -1.0150    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5590   -0.1250   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8990   -0.1720   -0.4240 N   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4060   -1.1060    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6480   -1.9770    1.0880 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2950   -1.9330    0.9700 N   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7710   -1.1630    0.5190 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1790   -1.8540    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3200   -0.5040   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0660    0.8600   -1.3750 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7520    1.4510   -1.8240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0830    1.0010   -1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  8  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 12  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 10  1  0  0  0  0\
  8  9  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 17  2  0  0  0  0\
 13 14  2  0  0  0  0\
 13 21  1  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 15 18  1  0  0  0  0\
 16 17  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1c(cccc1Cl)-c1nnc(nc1N)N\
\
>  <name>\
lamotrigine\
\
>  <CAS NO>\
84057-84-1\
\
>  <logBB>\
0.1995\
\
$$$$\
\
  MOE2010           3D\
\
 41 44  0  0  0  0  0  0  0  0999 V2000\
    0.6420   -0.4040    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5910   -0.5520    0.5880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8250    0.1000   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0060    0.2280    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0450   -1.7040   -0.2000 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1960   -2.0220    0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8180   -1.2610    1.0770 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7870   -3.3680    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0720   -4.5680    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7530   -5.7980    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2380   -6.7430    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1190   -5.8500    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6330   -6.8080    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8180   -4.6820   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8790   -4.7410   -0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1620   -3.4470   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1190   -2.0650   -0.6540 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    0.3400   -4.5910    0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0790   -5.5110    1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6360   -6.3290    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3660   -5.2540    1.1240 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4900   -4.1270    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2480   -3.7100   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8090   -2.6290   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6370   -2.1070   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1700   -3.0260   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8180   -3.5620    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0270   -2.4680   -0.6560 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4140   -2.3130   -0.6120 O   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8930   -3.3330    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9530   -4.1270    0.6150 N   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3660   -3.3790    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8510   -2.7280   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7160   -2.8610    1.7650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8010   -2.8600    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3570   -1.8340    1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2630   -3.4780    2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9020   -4.7960    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4720   -5.4960    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6610   -5.1670   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9910   -4.8190    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 24  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 16  2  0  0  0  0\
  9 10  2  0  0  0  0\
  9 18  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 23  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  2  0  0  0  0\
 22 27  1  0  0  0  0\
 23 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 27 28  2  0  0  0  0\
 27 31  1  0  0  0  0\
 28 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 30 31  2  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 32 38  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 38 41  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1c2c(-n3c(CN(C)C2=O)c(nc3)-c2nc(on2)C(C)C)ccc1\
\
>  <name>\
L-663,581\
\
>  <CAS NO>\
122384-14-9\
\
>  <logBB>\
-0.3\
\
$$$$\
\
  MOE2010           3D\
\
 46 49  0  0  0  0  0  0  0  0999 V2000\
   -0.1010    1.3210    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2550    1.8920   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2060    1.7600    0.9320 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0650    1.0370    2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2140   -0.0870    2.2620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6880   -0.8230    1.0710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8840   -2.0360    1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0560   -0.1160    0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4570   -0.8200   -1.1090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0120   -0.6540    3.5380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1040   -1.9470    3.8340 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.6830   -0.1480    4.6560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5660    0.9180    4.5210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7560    1.5120    3.2750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2910    2.5010    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1090    3.0510   -0.6540 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8490    2.6650   -1.0420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3080    3.1060   -2.3280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8550    4.1580   -3.0150 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0640    4.2460   -4.0600 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0990    5.2210   -5.2010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7350    4.5350   -6.4250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3320    5.6690   -5.5730 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9750    6.2840   -4.4590 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9470    6.4440   -4.7870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0320    7.3870   -5.8520 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0900    3.2860   -4.0800 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2490    2.5340   -2.9160 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5490    1.6180    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7890    1.6410   -0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0640   -0.4540   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3110   -1.9000   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5280   -0.6150   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5250   -0.5860    5.6400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0880    1.3060    5.3920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4120    2.3790    3.2310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2010    2.5860    1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1740    3.6380   -6.7160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7610    5.2020   -7.2940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7630    4.2200   -6.2130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3190    6.3900   -6.3980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9490    4.8190   -5.8870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8500    6.5840   -4.7630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5210    6.9520   -3.9140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9700    6.1440   -4.5300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5470    8.1460   -5.5260 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  8  1  0  0  0  0\
  1 29  1  0  0  0  0\
  1 30  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 17  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3 15  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 14  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  2  0  0  0  0\
  6  7  2  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  9 31  1  0  0  0  0\
  9 32  1  0  0  0  0\
  9 33  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 34  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 35  1  0  0  0  0\
 14 36  1  0  0  0  0\
 15 16  2  0  0  0  0\
 15 37  1  0  0  0  0\
 16 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 28  2  0  0  0  0\
 19 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 27  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 25  1  0  0  0  0\
 22 38  1  0  0  0  0\
 22 39  1  0  0  0  0\
 22 40  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 41  1  0  0  0  0\
 23 42  1  0  0  0  0\
 24 43  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 44  1  0  0  0  0\
 25 45  1  0  0  0  0\
 26 46  1  0  0  0  0\
 27 28  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1c2c(-n3c(CN(C)C2=O)c(nc3)-c2nc(on2)C(CO)(CO)C)ccc1\
\
>  <name>\
Bishydroxy L-663,581 metabolite\
\
>  <logBB>\
-1.82\
\
$$$$\
\
  MOE2010           3D\
\
 42 45  0  0  0  0  0  0  0  0999 V2000\
   -1.5090    0.9930   -1.3850 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5410    0.9920   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0640    0.4410   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6220    1.2990    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5300    1.3090    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9310    2.3430    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0460    0.9360    1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5510   -0.9920   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8340   -1.6010   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9440   -1.4760    0.8600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4560   -1.0120    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5500    0.4740   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0980    1.6140   -0.8560 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4790    1.4220   -0.8680 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6220    0.1950   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9240   -0.4410   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0040   -1.6630    0.4840 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2860   -1.9400    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6990   -2.8300    1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0630   -0.9410    0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1860    0.0040   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6670    1.1780   -1.2500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3610    0.8740   -2.0430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8660    1.7440   -1.7310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3670    2.0120   -0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7500    3.2810    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6120    3.8720   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7780    3.0840    0.5150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3640    3.8530    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5650    1.6310    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1920    0.3290   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4810   -0.8940   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1750   -2.1130   -0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.6640   -3.0730   -0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.5570   -2.1240   -0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.0840   -3.0700   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.2580   -0.9260   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.3330   -0.9500   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.5860    0.2950   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.5500    1.7240   -0.4850 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1190    2.2980    1.1650 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4500   -0.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  8  1  0  0  0  0\
  3 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 42  2  0  0  0  0\
 13 14  1  0  0  0  0\
 14 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 42  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 21  2  0  0  0  0\
 17 18  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 32  1  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 30  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 41  2  0  0  0  0\
 31 32  1  0  0  0  0\
 31 39  2  0  0  0  0\
 32 33  2  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  2  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1c2c(-n3c(CN(C)C2=O)c(nc3)-c2nc(on2)C(O)(C)C)ccc1\
\
>  <name>\
M1L-663,581\
\
>  <CAS NO>\
128246-10-6\
\
>  <logBB>\
-1.34\
\
$$$$\
\
  MOE2010           3D\
\
 43 46  0  0  1  0  0  0  0  0999 V2000\
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   -1.4980   -1.5700    1.5320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2880    0.0680    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -2.9280    0.2210    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -2.5880    0.8090   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -1.1280    0.7560   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0620    2.0410   -0.2910 O   0  0  0  0  0  0  0  0  0  0  0  0\
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   -7.9150   -2.3090    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 11  1  0  0  0  0\
  6 13  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 43  2  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 43  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 22  2  0  0  0  0\
 18 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 33  1  0  0  0  0\
 22 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 31  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 42  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 40  2  0  0  0  0\
 33 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  2  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1c2c(-n3c(CN(C)C2=O)c(nc3)-c2nc(on2)C(O)(CO)C)ccc1\
\
>  <name>\
M2L-663,581\
\
>  <logBB>\
-1.82\
\
$$$$\
\
  MOE2010           3D\
\
 30 32  0  0  0  0  0  0  0  0999 V2000\
    0.7910    0.2250    2.1510 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    2.0640    0.3320    0.9820 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4510    1.6190    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9340    2.4930    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5020    1.7950   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7950    2.7960   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    3.8660   -0.6070   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7330   -1.6340   -0.7590 N   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.7300   -0.7970    0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1650   -2.1720    0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7180   -2.4090    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0000   -3.3290    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -1.3450   -3.5780    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9020   -4.2870    1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -1.2560   -2.0160   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7450   -1.5130   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.6730   -3.6870   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 12  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 12  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 29  1  0  0  0  0\
 12 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 25  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 23  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 25 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 29 30  2  0  0  0  0\
M  END\
>  <SMILES>\
Clc1c2c(NC(=O)CN=C2c2ccccc2)ccc1\
\
>  <name>\
Desmethyldiazepam\
\
>  <CAS NO>\
1088-11-5\
\
>  <logBB>\
0.5\
\
$$$$\
\
  MOE2010           3D\
\
 63 67  0  0  1  0  0  0  0  0999 V2000\
   -4.2250   -0.7290   -3.6380 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7050    0.1460   -2.2480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3790    0.0490   -1.8310 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
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 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 37  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 54  2  0  0  0  0\
 38 55  2  0  0  0  0\
 39 40  1  0  0  0  0\
 39 52  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  2  0  0  0  0\
 42 43  1  0  0  0  0\
 42 49  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 45 46  1  0  0  0  0\
 45 47  2  0  0  0  0\
 47 48  1  0  0  0  0\
 47 49  1  0  0  0  0\
 49 50  2  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
 52 53  1  0  0  0  0\
 56 57  1  0  0  0  0\
 56 58  1  0  0  0  0\
 56 59  1  0  0  0  0\
 59 60  1  0  0  0  0\
 59 61  1  0  0  0  0\
 62 63  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc(OC2CCN(CC2)CCC2N(S(=O)(=O)c3cc4[nH]ccc4cc3)CCC2)ccc1\
\
>  <name>\
SB-656104-A\
\
>  <logBB>\
-0.0457\
\
$$$$\
\
  MOE2010           3D\
\
 36 39  0  0  1  0  0  0  0  0999 V2000\
    0.7960   -0.4250    2.3900 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    2.1700   -0.6990    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9230    0.3900    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6220    1.3920    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0440    0.1790    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3840   -1.1390   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4010   -1.3930   -1.1100 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6930   -1.1890   -0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5610   -2.2550   -0.9560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1800   -3.1440   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9050   -2.1930   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5670   -3.0270   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.3910   -1.0600    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4370   -1.0070    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5370    0.0130    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9490    0.8810    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1780   -0.0150   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    7.4570    2.9530    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6470    2.5110   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8070    3.4240   -0.4790 N   0  0  3  0  0  0  0  0  0  0  0  0\
    4.5700    2.7300   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7210    3.0620   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3290    2.8870    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.0170    1.1550   -1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8840    4.7720    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.0490    5.3790   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8640    4.7800    1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6210   -2.2240    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8840   -3.2330   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5140   -2.0030    1.0350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9210   -2.8460    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 35  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 27  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 33  2  0  0  0  0\
  7  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 17  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 27  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 29  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2C3C(c4c(Oc2cc1)cccc4)CN(C3)C\
\
>  <name>\
Org5222\
\
>  <CAS NO>\
65576-45-6\
\
>  <logBB>\
1.03\
\
$$$$\
\
  MOE2010           3D\
\
 33 36  0  0  1  0  0  0  0  0999 V2000\
   -0.4080    0.5930   -0.5620 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0420    0.4060   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7150   -0.7910   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1900   -1.5830   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0520   -0.9820    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7000    0.0940    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9940    0.0800    1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9770   -0.3050    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9010    0.6600   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7910    1.6910    0.2380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9690    0.2910   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6900    1.0360   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1200   -1.0410   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.9580   -1.3310   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2010   -2.0090   -0.8610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3580   -3.0350   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1150   -1.6510   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0630   -2.6070    0.4330 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.9900   -2.5010    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2130   -4.0970    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9340   -4.5810    0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5340   -4.2830   -0.8970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8660   -4.6650    0.2900 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -4.7800   -5.1020    1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9100   -3.5470    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1190   -3.7870   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4400   -3.3960    1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7120   -2.3080   -0.2240 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -4.8410   -2.3320   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0090    1.2850    1.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5160    2.0970    1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6830    1.4440    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1630    2.3750    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 32  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 28  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 30  2  0  0  0  0\
  7  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 17  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 28  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2C3C(c4c(Oc2cc1)cccc4)CNC3\
\
>  <name>\
Org30526\
\
>  <CAS NO>\
128915-56-0\
\
>  <logBB>\
0.39\
\
$$$$\
\
  MOE2010           3D\
\
 34 36  0  0  0  0  0  0  0  0999 V2000\
    0.7130   -1.0140    1.7150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1470   -0.4480    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3670   -2.0150    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1250   -0.5460    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7260   -1.0810    0.6630 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6930   -2.1880   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9080   -3.1270   -0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6520   -2.1670   -1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6160   -1.2210   -1.8710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3650   -2.9460   -2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0210   -2.4660   -0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    4.0150   -0.1460    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6600    0.0020    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1950    1.2970    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1650    1.4600    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    4.8070    1.0220    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8310    0.9500   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.7290   -0.5130    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 15  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  2  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 24  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 21  2  0  0  0  0\
 15 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 23  1  0  0  0  0\
 21 22  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 33  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  2  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2N(C(=O)CC(=O)N(c2cc1)C)c1ccccc1\
\
>  <name>\
Clobazam\
\
>  <CAS NO>\
22316-47-8\
\
>  <logBB>\
0.35\
\
$$$$\
\
  MOE2010           3D\
\
 31 33  0  0  0  0  0  0  0  0999 V2000\
   -0.1690    0.5310   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3680    1.0690   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4620   -0.5110   -0.4180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9850    1.0750    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7200    0.3700    1.5640 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9420    2.4270    1.0540 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6400    2.7750    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0960    3.3550    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1830    3.0820   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8270    4.1290   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7790    3.9520   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2760    5.4080   -0.9020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0660    5.6870   -0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3660    6.6830   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6130    4.6650    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5800    4.8960    0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.2820    0.5730    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8500   -0.4810    0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3300    1.9050    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1760    0.9540   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7710    0.1560   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5620    1.0190   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2010    0.2760   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1260    2.0320    0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2030    2.0790    0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3040    2.9760    1.1810 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 19  1  0  0  0  0\
  4  5  2  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 15  2  0  0  0  0\
  9 10  2  0  0  0  0\
  9 18  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 17  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 21  1  0  0  0  0\
 19 20  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 30  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2N(C(=O)CC(=O)Nc2cc1)c1ccccc1\
\
>  <name>\
Desmethylclobazam\
\
>  <CAS NO>\
22316-55-8\
\
>  <logBB>\
0.36\
\
$$$$\
\
  MOE2010           3D\
\
 31 33  0  0  0  0  0  0  0  0999 V2000\
   -0.0110    1.4440   -0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2390    2.1670   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4050    1.6630    0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6110    2.3680    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6700    3.5910   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5240    4.1140   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3170    3.4100   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1840    2.1670    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2290    3.3660    0.5070 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4650    1.4090    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6440    0.5250    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5050    0.7280    2.1490 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8510   -0.5830    1.3480 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7670   -0.9120    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0450    0.0050   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0160   -0.5340   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.3850    0.7300    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -2.1250   -1.2460    2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6190    0.1250   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6660   -3.8620   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0930   -3.0060    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  8  1  0  0  0  0\
  1 15  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  7  2  0  0  0  0\
  3  4  2  0  0  0  0\
  3 21  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 22  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 23  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 24  1  0  0  0  0\
  7 25  1  0  0  0  0\
  8  9  2  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 26  1  0  0  0  0\
 10 27  1  0  0  0  0\
 11 12  2  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 28  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 20  2  0  0  0  0\
 15 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
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 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 30  1  0  0  0  0\
 20 31  1  0  0  0  0\
M  END\
>  <SMILES>\
N1(C3=CC=CC=C3)C(=O)CC(=O)NC2=C1C=C(Cl)C=C2\
\
>  <name>\
N-Desmethylclobazam\
\
>  <logBB>\
0\
\
$$$$\
\
  MOE2010           3D\
\
 34 36  0  0  1  0  0  0  0  0999 V2000\
    0.3440    0.0210   -0.7270 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.2630   -1.2850   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7110   -2.0980    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2930   -1.9190    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4550   -3.1650    1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0110   -3.8090    2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7570   -3.4100    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6100   -4.8040    1.6280 S   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8950   -5.0760    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5190   -6.3370    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1950   -7.1010    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5620   -6.6270   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0370   -7.6040   -0.4120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9870   -5.6580   -1.3290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7950   -5.8760   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3710   -4.4010   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7300   -3.6990   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3150   -4.0710   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6790   -2.8000   -0.4980 N   0  0  3  0  0  0  0  0  0  0  0  0\
    5.4850   -1.6340   -0.9210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0100   -1.8190   -1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8770   -0.7520   -1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4720   -1.2400    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1770   -2.0590    0.3780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9220   -1.0730    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2400    0.0230   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5420    0.8440   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8240   -0.1470   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1300    0.4160    0.8910 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8130   -0.3210    1.0650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6620    1.2400    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3530   -2.5670   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5580   -1.5190   -0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9170   -0.8840   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 33  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 32  2  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 18  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 32  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 32 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN\
\
>  <name>\
Nor-2-chlorpromazine\
\
>  <CAS NO>\
2095-17-2\
\
>  <logBB>\
0.97\
\
$$$$\
\
  MOE2010           3D\
\
 40 42  0  0  1  0  0  0  0  0999 V2000\
   -0.6940   -0.7690   -0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0200   -1.7900    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0420   -0.8520   -0.9550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1920   -0.3610    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8300    0.0560   -0.5670 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8370    0.1050    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0470   -0.9200    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4540    0.6490    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1620    0.7210    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0230    1.7790   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5040    0.2190   -0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2380    0.5840    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2840   -0.4720    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9240    1.0800    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5310    1.1050    0.6350 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.6740    2.5140    0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9980    3.4120    1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3580    3.0600    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -5.6100    5.4610    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9750    5.3280    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0890    6.4040    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6630    4.4690   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3110    4.8940   -1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5240    3.0760   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -8.4220    0.4950   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3710   -0.4410   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0590   -0.1880   -2.0700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4480   -1.7040   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.1840   -2.4190   -1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -2.1630    1.9870   -1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9370    1.9360   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
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  1  4  1  0  0  0  0\
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 37 40  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2N(c3c(Sc2cc1)cccc3)CCCN(C)C\
\
>  <name>\
Chlorpromazine\
\
>  <CAS NO>\
50-53-3\
\
>  <logBB>\
1.06\
\
$$$$\
\
  MOE2010           3D\
\
 37 39  0  0  1  0  0  0  0  0999 V2000\
    0.3940    0.0220    1.0580 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.2950    1.3120    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7230    2.0880   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2830    1.8870   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4500    3.1460   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9930    3.7600   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7540    3.4200   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3680    2.6120    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5930    1.5720    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9730    0.9690    1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5880    4.8030   -1.4810 S   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8580    5.1380   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2970    4.1620    0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6930    2.8770    0.6860 N   0  0  3  0  0  0  0  0  0  0  0  0\
    5.5300    1.7330    1.1100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9470    0.8230    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0120    1.9190    2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5700    1.4050    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0620    1.2720   -0.9360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2690    2.2410   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3450    0.1360    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6480   -0.7040    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8530    0.2760    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3270   -0.1470   -0.6630 N   0  0  3  0  0  0  0  0  0  0  0  0\
    7.8560   -0.2390   -1.5640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0580   -1.3730   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6050   -1.2970    0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3900   -2.2400   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7930   -1.5520   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3350    4.5320    1.5240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7040    3.8480    2.2810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9190    5.8030    1.4840 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7150    6.0550    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4770    6.7430    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9290    7.7310    0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4500    6.4110   -0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1140    7.1540   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  9  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 11  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 14  1  0  0  0  0\
  9 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 36  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 30  2  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2N(c3c(Sc2cc1)cccc3)CCCNC\
\
>  <name>\
Nor-1-chlorpromazine\
\
>  <CAS NO>\
1225-64-5\
\
>  <logBB>\
1.37\
\
$$$$\
\
  MOE2010           3D\
\
 54 58  0  0  0  0  0  0  0  0999 V2000\
    0.5910   -0.2110    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4930   -0.2340    0.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2930   -1.3990   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7790   -2.3470   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6630   -1.3010   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3410   -0.0890   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7180   -0.3450   -0.3000 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7300    0.6960   -0.2430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5790    1.3460   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5380    1.2910    0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1750    0.1990   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3760   -0.3510   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3040   -0.5030    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1700    1.3550   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0890    2.0540   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8900    1.9110    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5440    0.8580    0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4130    1.8560    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2310    2.8610    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1620    1.8910    1.7910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.9100    1.5440    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.4470    1.8900    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3080    2.1170   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.1370    0.0450    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6940   -0.4560    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5380   -0.3380    0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0\
   14.1180   -1.2180    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.4820   -1.3230    0.9810 N   0  0  0  0  0  0  0  0  0  0  0  0\
   16.1480   -1.8830    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.7340   -0.5420   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.5420    0.0690   -0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.5040    0.8990   -1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5920    1.3750   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.7030    1.1060   -2.3330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.7050    1.7550   -3.2060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.8970    0.4830   -1.9160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.9270   -0.3580   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.8390   -0.8430   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   18.3480    0.7660   -2.8020 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   13.5710   -1.7830    2.2490 O   0  0  0  0  0  0  0  0  0  0  0  0\
   11.3690   -0.4710   -0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0730   -1.5110   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.9980   -0.5010   -1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1280    0.3740   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.4350   -0.2560   -1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3890    1.2160   -1.8260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8890   -1.7380   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9190   -2.3670   -0.7020 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5970   -2.3050   -0.4880 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4060   -3.2870   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6640    1.0920    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1760    2.0430    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2700    1.0210    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6990    1.9310    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 53  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 49  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 51  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7 47  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 44  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 41  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 31  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 40  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 37  2  0  0  0  0\
 31 32  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  2  0  0  0  0\
 36 37  1  0  0  0  0\
 36 39  1  0  0  0  0\
 37 38  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 41 44  1  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  1  0  0  0  0\
 47 48  2  0  0  0  0\
 47 49  1  0  0  0  0\
 49 50  1  0  0  0  0\
 51 52  1  0  0  0  0\
 51 53  1  0  0  0  0\
 53 54  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2NC(=O)N(c2cc1)C1CCN(CC1)CCCN1c2c(NC1=O)cccc2\
\
>  <name>\
domperidone\
\
>  <CAS NO>\
57808-66-9\
\
>  <logBB>\
-0.78\
\
$$$$\
\
  MOE2010           3D\
\
 36 39  0  0  0  0  0  0  0  0999 V2000\
    0.6130    0.1740    0.9120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4190    0.2350    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5620    1.0730    1.4030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2670    1.8300    2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8900    0.9970    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6200    1.6920    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2650    0.0170    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3120   -0.8810   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9880   -0.8040   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2570   -1.5050   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6380   -1.8080   -1.3480 F   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6800   -0.0810   -0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2460   -1.2340   -0.2890 N   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6290   -1.3980   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8850   -2.4610   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7760   -1.1200   -1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4970   -0.6130    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4890   -1.0040    1.0700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8250   -2.0100    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0550    0.0760    1.6790 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4130    1.1320    1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4650    0.7660    0.2610 N   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6230    1.5880   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1120    2.8200   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1200    3.1600   -0.7770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3360    3.6210   -1.8410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7360    4.5660   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0730    3.1930   -2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5710    1.9730   -1.7840 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5820    1.6590   -2.1110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3340    1.1640   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1240    4.1740   -3.2800 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    8.6220    2.5060    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0310    2.4560    2.7570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6860    3.0690    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.3420    3.0520    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  9  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 12  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 11  1  0  0  0  0\
  9 10  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 31  1  0  0  0  0\
 13 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  2  0  0  0  0\
 17 22  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 33  1  0  0  0  0\
 22 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 31  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  2  0  0  0  0\
 28 32  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2c(-n3c(CN=C2c2ccccc2F)cnc3C)cc1\
\
>  <name>\
Midazolam\
\
>  <CAS NO>\
59467-70-8\
\
>  <logBB>\
0.382\
\
$$$$\
\
  MOE2010           3D\
\
 37 40  0  0  0  0  0  0  0  0999 V2000\
    0.1150    0.5030    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1660    0.9130    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2650   -0.5190    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7950    1.2880    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9670    0.9410   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4550   -0.0240   -0.2430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5050    2.0100   -0.8860 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6570    3.0110   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6160    2.6330    0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4290    3.4230    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7090    2.8850    0.9430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6820    3.6870    1.5660 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6720    3.2920    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3910    5.0030    1.9200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1320    5.5360    1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8970    6.5570    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.8400    5.1820    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5950    5.9710    2.6780 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
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    3.4730    1.3620   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8050    2.1200   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    4.1140   -0.2540    1.5170 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7710    4.3460   -1.3780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7970    4.8200   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4230    5.0020   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3510    4.1670   -2.6680 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5460    5.0510   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 21  1  0  0  0  0\
  4  5  2  0  0  0  0\
  4  9  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 33  1  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 17  2  0  0  0  0\
 11 12  2  0  0  0  0\
 11 20  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 19  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 20 21  2  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 31  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2c(-n3c(CN=C2c2ccccc2F)cnc3CO)cc1\
\
>  <name>\
1-Hydroxymidazolam\
\
>  <CAS NO>\
59468-90-5\
\
>  <logBB>\
-0.07\
\
$$$$\
\
  MOE2010           3D\
\
 37 40  0  0  1  0  0  0  0  0999 V2000\
    0.9300   -0.9240   -1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7990   -0.4130   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2220   -0.1840   -1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4360   -1.4570   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3170   -1.8860   -0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7350   -3.0590   -0.5760 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4630   -3.7120    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2070   -4.7170    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4960   -2.9270    0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3850   -1.7280    0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2070   -0.5900    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5600   -0.7250    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3080    0.4220    1.0570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3470    0.3370    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7240    1.6840    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3960    1.8240    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9350    2.8080    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6360    0.6910    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.6540    3.0790    1.3670 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    5.2860   -2.0360    0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8420   -3.1370    1.2310 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5310   -3.1910    1.8490 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.4040   -4.2080    2.2390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2940   -2.3150    2.9430 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4100   -2.5330    3.2840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6340   -2.0960    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6510   -2.8280    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4630   -3.3400    1.6540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9180   -2.9000    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7080   -3.4650    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1700   -2.2520   -1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1580   -2.3120   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1540   -1.5380   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 23  1  0  0  0  0\
 10 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 18  2  0  0  0  0\
 12 13  2  0  0  0  0\
 12 21  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 15 20  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 21 22  2  0  0  0  0\
 21 27  1  0  0  0  0\
 22 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 36  2  0  0  0  0\
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 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2c(-n3c(cnc3C)C(O)N=C2c2ccccc2F)cc1\
\
>  <name>\
4-Hydroxymidazolam\
\
>  <CAS NO>\
59468-85-8\
\
>  <logBB>\
-0.21\
\
$$$$\
\
  MOE2010           3D\
\
 35 38  0  0  0  0  0  0  0  0999 V2000\
    0.1950    1.1940    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9170    2.0610    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3300    1.5890    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1890    2.2730    1.3330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5530    2.4430    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3770    3.0600    2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8440    3.5000    3.2200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4890    3.3190    3.4950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6590    2.7010    2.5570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8730    0.6190   -0.3420 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0910   -0.1370   -1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
  1 13  1  0  0  0  0\
  1 22  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 18  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3 10  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  9  2  0  0  0  0\
  5  6  2  0  0  0  0\
  5 23  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 24  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 25  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 26  1  0  0  0  0\
  9 27  1  0  0  0  0\
 10 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 28  1  0  0  0  0\
 11 29  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 17  2  0  0  0  0\
 13 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  2  0  0  0  0\
 15 30  1  0  0  0  0\
 15 31  1  0  0  0  0\
 15 32  1  0  0  0  0\
 16 17  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 33  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 34  1  0  0  0  0\
 22 35  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2c(-n3c(nnc3C)CN=C2c2ccccc2)cc1\
\
>  <name>\
Alprazolam\
\
>  <CAS NO>\
28981-97-7\
\
>  <logBB>\
0.0293\
\
$$$$\
\
  MOE2010           3D\
\
 33 35  0  0  0  0  0  0  0  0999 V2000\
    0.6820    0.0870    1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2010    0.3980    0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1390    0.9470    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3560   -0.6130    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6370   -0.5360    0.4030 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6250   -1.9330    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9140   -2.6470    1.0290 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4810   -2.5540   -0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1910   -3.6050   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3030   -2.0840   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8700   -2.4940   -0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4470   -1.3390   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7970   -0.0720   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5040    0.3100   -0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0520    1.5920   -0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0650    1.9460   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8270    2.4420   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.0240    3.0590   -2.9650 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    5.8550   -1.2900    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7140   -2.3590   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3650   -3.2080   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0280   -2.3420    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6960   -3.1700    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4830   -1.2640    1.1220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5060   -1.2530    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6240   -0.2050    1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9790    0.6270    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3090   -0.2170    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6510    0.6070    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 14  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 23  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 20  2  0  0  0  0\
 14 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 22  1  0  0  0  0\
 20 21  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 32  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2c(N(C)C(=O)CN=C2c2ccccc2)cc1\
\
>  <name>\
Diazepam\
\
>  <CAS NO>\
439-14-5\
\
>  <logBB>\
0.4383\
\
$$$$\
\
  MOE2010           3D\
\
 39 42  0  0  1  0  0  0  0  0999 V2000\
   -0.1800    1.0830   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0140    1.5520   -1.2520 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1190    0.6890   -0.8780 C   0  0  1  0  0  0  0  0  0  0  0  0\
    2.8590    0.1890   -2.1030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9450    1.4400   -0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4000   -0.3780   -0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9750   -1.5150    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2830   -2.7460    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0530   -2.9950   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2470   -4.2690   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7380   -4.7720   -1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8950   -4.1190   -1.8950 F   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5330   -5.9580   -2.4180 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6720   -6.6470   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6710   -6.1430   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4630   -4.9540   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0740   -2.2040   -0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9610   -0.9150    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0300   -0.0650   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8580   -3.8340    1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1410   -3.7320    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8400   -5.0700    2.5750 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    3.8630   -2.5580    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2830   -1.4670    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1040    1.6140   -0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1170    2.3920   -1.7980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2720    1.0280   -2.6750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7070   -0.4450   -1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2060   -0.3870   -2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2880    1.7700    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3110   -6.3360   -3.0750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8380   -7.5720   -2.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6140   -6.6740   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2500   -4.5660   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9460   -0.4350    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6980   -1.0330    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3100   -4.7650    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8690   -2.4680    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8730   -0.5550    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1 19  2  0  0  0  0\
  1 25  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 26  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3  6  1  0  0  0  0\
  4 27  1  0  0  0  0\
  4 28  1  0  0  0  0\
  4 29  1  0  0  0  0\
  5 30  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 19  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 24  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 20  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 17  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 16  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 31  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 32  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 33  1  0  0  0  0\
 16 34  1  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 35  1  0  0  0  0\
 18 36  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 37  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 38  1  0  0  0  0\
 24 39  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2c(N3C(CN=C2c2ccccc2F)=CN[C@]3(O)C)cc1\
\
>  <name>\
1-Hydroxymidazolam\
\
>  <logBB>\
-0.07\
\
$$$$\
\
  MOE2010           3D\
\
 31 33  0  0  1  0  0  0  0  0999 V2000\
    0.3900   -0.1070    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6690   -0.1210    0.7270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2060    0.9120    0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7800    1.6900    1.6050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5680    0.9300    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1900    1.7200    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1120   -0.0730   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2940   -1.1040   -0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7130   -1.8970   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9340   -1.1160   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2980   -1.9150   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5700   -0.0890   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1530   -1.2370   -0.4280 N   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5710   -1.3470   -0.7360 C   0  0  3  0  0  0  0  0  0  0  0  0\
    6.8190   -2.4130   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3690   -0.6490    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1070   -1.2760    1.1430 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3200    0.7200    0.4460 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0050    1.1270    1.0730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4740    1.5790   -0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2350    1.2060   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5260    2.1200   -1.6220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5820    1.8360   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0170    3.4090   -1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1330    4.5240   -2.7830 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    6.2050    3.8070   -1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5850    4.8170   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9270    2.8960   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8710    3.2170   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9720   -0.9310   -2.0340 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8880   -1.2320   -2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 10  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 12  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 21  1  0  0  0  0\
 13 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 30  1  0  0  0  0\
 16 17  2  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 28  2  0  0  0  0\
 21 22  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2c(NC(=O)C(O)N=C2c2ccccc2)cc1\
\
>  <name>\
Oxazepam\
\
>  <CAS NO>\
604-75-1\
\
>  <logBB>\
0.6\
\
$$$$\
\
  MOE2010           3D\
\
 30 32  0  0  0  0  0  0  0  0999 V2000\
   -0.0170    0.4580    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4380   -0.5520    0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2570    0.8620    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6650    1.2820   -0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4280    0.7920   -1.6290 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4550    2.6370   -0.7640 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0630    3.1620   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4620    3.3400    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6290    2.7860    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4180    3.5590    1.4610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3060    3.1380    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0810    4.8860    1.7200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9680    5.4600    1.1150 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7090    6.4990    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1660    4.6900    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7170    5.1500   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0620    5.8270    2.7740 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    2.1400    1.4350    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4150    0.3780    0.0590 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6020    1.2770   -0.0850 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3050    2.2440   -0.8130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8090    3.1310   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6650    2.0640   -1.0720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2140    2.8120   -1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3190    0.9190   -0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3770    0.7790   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6160   -0.0540    0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1260   -0.9490    0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2570    0.1210    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7120   -0.6450    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 19  1  0  0  0  0\
  4  5  2  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 15  2  0  0  0  0\
  9 10  2  0  0  0  0\
  9 18  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 17  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 18 19  2  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 29  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cc2c(NC(=O)CN=C2c2ccccc2)cc1\
\
>  <name>\
Desmethyldiazepam\
\
>  <CAS NO>\
1088-11-5\
\
>  <logBB>\
0.5\
\
$$$$\
\
  MOE2010           3D\
\
 41 43  0  0  0  0  0  0  0  0999 V2000\
    0.4520    0.3100    1.7030 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    2.0630    0.3270    1.1000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0470    1.0460    1.7810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8030    1.5870    2.6920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3550    1.0660    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1150    1.6170    1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6660    0.3800    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6830   -0.3610   -0.5530 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9300   -0.9210   -1.4520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3760   -0.3810   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6130   -0.9530   -0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0540    0.3650   -0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4930   -0.7100   -0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9200    1.4860   -0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3140    1.4240   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7900    2.7280   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1750    2.9290    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.5710    3.9350    0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0560    1.8420    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.5610    0.5510   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.2120   -0.3170   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1910    0.3230   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8270   -0.6970   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3690    2.1840    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0\
   13.3100    1.1190    0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.3340    0.5650   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.3010    1.5570    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.1060    0.4540    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6750    3.6100   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5580    2.8280   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1920    3.2960   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5880    3.5110   -0.0570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2560    4.2190   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6730    2.5690   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7160    5.1070   -0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7520    5.4610   -0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2060    5.5360   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0550    5.6330    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5100    5.0030    1.9290 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1080    6.9830    1.0920 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6370    7.2200    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 10  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 12  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 30  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 22  2  0  0  0  0\
 16 17  2  0  0  0  0\
 16 29  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  2  0  0  0  0\
 19 24  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 24 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 29 30  2  0  0  0  0\
 29 35  1  0  0  0  0\
 30 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
 38 39  2  0  0  0  0\
 38 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1ccc(cc1)C(=O)n1c2c(cc(OC)cc2)c(CC(O)=O)c1C\
\
>  <name>\
Indomethacin\
\
>  <CAS NO>\
53-86-1\
\
>  <logBB>\
-1.26\
\
$$$$\
\
  MOE2010           3D\
\
 15 15  0  0  0  0  0  0  0  0999 V2000\
   -0.4870    0.3470    0.4180 F   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0430    1.4850   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4750    2.5090    0.6220 F   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5490    1.4830   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2590    2.6940   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7260    3.6430   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6550    2.6960   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1910    3.6410   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3480    1.4880   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0680    1.4900   -0.2950 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    3.6580    0.2770   -0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1970   -0.6670   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2620    0.2750   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7320   -0.6770   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4960    1.6050   -1.3560 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2 15  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 13  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1ccc(cc1)C(F)(F)F\
\
>  <name>\
4-Chlorobenzotrifluoride\
\
>  <CAS NO>\
98-56-6\
\
>  <logBB>\
0.17\
\
$$$$\
\
  MOE2010           3D\
\
 53 55  0  0  1  0  0  0  0  0999 V2000\
   -0.6030    0.0070   -0.9760 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1890    0.4450   -0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7160    0.4910   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5720    0.2610    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7670    1.5810   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9920   -0.1520   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1270    0.0850   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9240   -1.2430   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0980    0.3370   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3290   -0.2500   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2600   -1.3370   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4940   -0.0060   -1.4920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4710    0.3140    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2680    0.1120    1.4810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4440    1.4070    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7980   -0.1810    0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9380   -1.6370    0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3300   -1.9910    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5540   -2.1230   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3850   -2.1310    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4240   -3.1750    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.5890   -2.1330    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.3870   -1.2990   -0.2370 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.7710   -1.8450   -0.1000 C   0  0  3  0  0  0  0  0  0  0  0  0\
  -11.9660   -1.8980    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.9210   -3.2680   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3940   -3.6320   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8440   -2.9050   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.5520   -4.9290   -2.3970 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1340   -5.1960   -3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.2440   -5.8780   -1.6490 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.3680   -6.8870   -2.0320 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.7810   -5.5310   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.3270   -6.2710    0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.6250   -4.2350    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.0590   -3.9860    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.8640   -0.9540   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.7520   -0.4290   -2.0090 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.8570   -0.6170   -2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.7790    0.3410   -2.5600 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.6740    0.7360   -3.5670 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.9300    0.5910   -1.8170 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.0620    0.0810   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.9610    0.2720    0.0530 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.0350   -0.6900    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.1610   -1.0910    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.2020    1.5310   -2.4980 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2800    0.0920    0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.9640    0.2580    1.1130 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5840    0.7680   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8680    0.5250    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7780    1.6080    0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7790    0.3430    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 51  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 48  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 37  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 35  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  2  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 45  2  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 42 43  2  0  0  0  0\
 42 47  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 45 46  1  0  0  0  0\
 48 49  1  0  0  0  0\
 48 50  1  0  0  0  0\
 48 51  1  0  0  0  0\
 51 52  1  0  0  0  0\
 51 53  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1ccc(cc1)C(N1CCN(CC1)CCOCCO)c1ccccc1\
\
>  <name>\
Hydroxyzine\
\
>  <CAS NO>\
68-88-2\
\
>  <logBB>\
0.39\
\
$$$$\
\
  MOE2010           3D\
\
 49 51  0  0  0  0  0  0  0  0999 V2000\
    0.0910   -0.3330    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0450   -0.6730    1.2460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7450   -0.8140   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3800   -0.8710   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4980   -1.9130   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2820   -0.8930   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5340   -0.0740   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4340    1.3210   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0490    1.4970   -1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8350    1.9650    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0070    1.7780   -0.8290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7780    1.4620   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9900    2.8760   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0320    1.2080    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4820    1.6220   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4720    1.3080    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1960    0.7800    1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8090    1.6640    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5480    1.4100    1.3950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1800    2.3420   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2240    2.6630   -1.4760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5100    3.1930   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8850    2.3060   -1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1730    2.5770   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8250    2.7850   -0.7610 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    0.3040    1.7310    1.4470 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0510    2.6350    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8020   -0.7090   -0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7910   -1.7550   -0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9150   -0.7250   -1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0170   -0.0310    0.2340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8940   -0.0100    1.3250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0990    1.0120   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3070   -0.7710   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2430   -1.8020    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4230   -0.7760   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5360   -0.1200    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4670    0.8810    1.1990 O   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8740   -0.7230    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0270   -1.8580   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1770   -2.3540   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3000   -2.3820   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4280   -3.2600   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4120   -1.7760   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.2800   -0.6510    0.5410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.1610   -0.1920    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.0090   -0.1230    0.7780 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9110    0.7580    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.6300   -2.2840   -0.4930 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 14  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 28  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 26  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 23  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  2  0  0  0  0\
 20 25  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 26 27  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  2  0  0  0  0\
 37 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 47  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  2  0  0  0  0\
 42 43  1  0  0  0  0\
 42 44  1  0  0  0  0\
 44 45  2  0  0  0  0\
 44 49  1  0  0  0  0\
 45 46  1  0  0  0  0\
 45 47  1  0  0  0  0\
 47 48  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1ccc(cc1)C1(O)CCN(CC1)CCCC(=O)c1ccc(F)cc1\
\
>  <name>\
Haloperidol\
\
>  <CAS NO>\
52-86-8\
\
>  <logBB>\
1.34\
\
$$$$\
\
  MOE2010           3D\
\
 23 24  0  0  0  0  0  0  0  0999 V2000\
    0.4500    0.0810   -0.9410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2850   -0.4270   -1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7180   -0.4750   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6980    0.1660    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9810   -0.4140    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9850   -1.4200    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1800    0.2200    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2560   -0.5090    0.4330 N   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2380   -1.4360    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4650    0.2300    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0990   -0.2540   -0.5250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0310    0.3550    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9140    1.5650   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1330    2.3760    0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3490    1.8250   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4370    1.4140   -0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3330    1.3830    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3440    2.1940    1.8120 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.0620    1.9410    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7900    2.8770    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1260    1.2970   -0.3490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8570    1.7340   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0560   -1.9930   -1.5100 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 21  2  0  0  0  0\
  3  4  2  0  0  0  0\
  3 23  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 17  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 16  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cccc(Cl)c1NC=1NCCN=1\
\
>  <name>\
clonidine\
\
>  <CAS NO>\
4205-90-7\
\
>  <logBB>\
0.11\
\
$$$$\
\
  MOE2010           3D\
\
 23 24  0  0  0  0  0  0  0  0999 V2000\
    1.7770    0.1770    2.0550 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    1.7500    1.4690    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0040    2.6090    1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4660    2.6680    2.1680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9420    3.6770    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3600    4.5620    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6210    3.6060   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5630    4.4400   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3670    2.4660   -1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1780    2.4420   -2.7320 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    2.4550    1.3810   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1920    0.2240   -0.6420 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4370    0.1830   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2250    1.0980    0.3450 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8880    1.9920    0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5970    0.6740    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8500    0.6250    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2900    1.3550    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6170   -0.7230   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8770   -1.4950    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3220   -0.7660   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2560   -0.8800   -0.5720 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9160   -1.7000   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 11  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 22  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1cccc(Cl)c1\\N=C/1\\NCCN\\1\
\
>  <name>\
Clonidine\
\
>  <logBB>\
0.11\
\
$$$$\
\
  MOE2010           3D\
\
 46 48  0  0  1  0  0  0  0  0999 V2000\
   -0.5940    0.4210    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2300   -0.2870    0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3640    1.0320   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6260    1.0740    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9060   -0.3310    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0250   -1.0160    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8360   -0.9580   -0.6690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1330    0.5960    0.1520 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.0960    1.2620    1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3950   -0.1670    0.2630 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8110   -1.0070   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1970   -1.5540   -0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4090   -2.8490   -1.2300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5690   -3.4570   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7150   -3.3460   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9740   -4.6560   -1.6870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1600   -5.3010   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2740   -5.1580   -1.7070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4590   -6.1750   -2.0450 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.3330   -4.3580   -1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3470   -4.7470   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0930   -3.0520   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.9450   -2.4540   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7820   -2.5190   -0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4560   -1.2090   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -9.8200   -0.0920    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1110   -1.0720    2.6270 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  -10.7790    0.8500    1.7770 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.0550    0.9560    2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3880    1.6630    0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.1330    2.3940    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.0380    1.5410   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.5080    2.1780   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0800    0.6020   -0.9090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8130    0.5270   -1.9620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1890   -0.7220   -0.3930 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0910   -1.3250   -1.7290 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1490    0.0080    1.5030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8190   -0.8330    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4520    0.0630    2.3450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7180    0.9390    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1280    1.5120   -1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3040    2.2300   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0220    0.9510   -2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0610    2.0840   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 43  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 39  1  0  0  0  0\
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 11 38  2  0  0  0  0\
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 12 37  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 24  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 37  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 35  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  2  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 39 42  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 46  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1ccccc1-c1nc(cc2c1cccc2)C(=O)N(C(CC)C)C\
\
>  <name>\
PK-11195\
\
>  <CAS NO>\
85532-75-8\
\
>  <logBB>\
0.48\
\
$$$$\
\
  MOE2010           3D\
\
 31 33  0  0  1  0  0  0  0  0999 V2000\
   -0.1480    1.7710    1.6110 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7950    1.5370    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6280    1.4460    0.3140 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.2910    0.4210    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0720    1.4440    0.1360 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7460    2.5120    0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1900    3.8420    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9320    4.6240    1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8100    4.2190    2.1820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5580    5.9400    1.9450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4790    6.8880    3.0480 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4580    6.5000    1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1690    7.5300    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7080    5.7250    0.4190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1640    6.1740   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0420    4.3830    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1810    3.6850   -0.6880 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4090    4.2180   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0000    2.3290   -0.7740 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7220    1.8610   -1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2190    2.4090    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7960    3.1180   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1830    3.7270   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1690    3.0300   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6210    3.5750   -1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9650    2.2340   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0350    2.1640   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3900    1.5260    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0230    0.9130    1.4310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0150    1.6100    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3710    0.7520    2.3820 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3 19  1  0  0  0  0\
  5  6  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6 21  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 16  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 30  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1ccccc1C1=NC(O)C(=O)Nc2c1cc(Cl)cc2\
\
>  <name>\
Lorazepam\
\
>  <CAS NO>\
846-49-1\
\
>  <logBB>\
0.44\
\
$$$$\
\
  MOE2010           3D\
\
 35 38  0  0  0  0  0  0  0  0999 V2000\
    0.9320    0.2870    1.5420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1110    0.5950    0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6640    1.0970    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5150    0.1370    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5470   -0.9720    1.0560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2420   -2.1680    1.5190 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0950   -3.0770    0.9590 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9070   -2.4260    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5850   -1.0860    0.1430 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2010   -0.0970   -0.6670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5610   -0.1830   -1.0330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1050    0.7850   -1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1460    0.7360   -2.2060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3130    1.8260   -2.3770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9760    1.9200   -2.0110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3530    2.7240   -2.3960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4190    0.9600   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3550    1.0380   -0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9950    3.0020   -3.4320 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
    5.5070   -1.2040   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2610   -2.4570   -0.3060 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9700   -3.0000   -0.6950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9980   -4.0870   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7680   -2.8320   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8440   -0.7300   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8970    0.1360    1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9870    0.4540    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1310    0.5820    1.5450 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1770    1.2490    2.4020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.3090    0.1630    0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2700    0.5080    1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.2570   -0.7010   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1830   -1.0160   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0250   -1.1520   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0210   -2.1750   -2.0420 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5  9  1  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 22  1  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 17  2  0  0  0  0\
 11 12  2  0  0  0  0\
 11 20  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 19  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 20 21  2  0  0  0  0\
 20 25  1  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 34  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1ccccc1C1=NCc2n(-c3c1cc(Cl)cc3)c(nn2)C\
\
>  <name>\
Triazolam\
\
>  <CAS NO>\
28911-01-5\
\
>  <logBB>\
0.74\
\
$$$$\
\
  MOE2010           3D\
\
 41 44  0  0  1  0  0  0  0  0999 V2000\
   -1.1690   -0.1310   -2.2250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7400   -0.5250   -3.1520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9730    0.5560   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3850    0.4300   -1.7080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6540   -1.2460   -1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1550   -2.4640   -1.3790 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9110   -3.2350   -0.5400 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8650   -2.4810   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9870   -2.9600    0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9450   -4.0540    0.8620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8930   -2.6160    1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2750   -2.5990    0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6060   -1.3520    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7290   -0.2330    0.7600 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -4.4160   -0.5830    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4760    1.0970    0.9970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8360    1.4930    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3670    0.9300    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5980    2.1690    1.6490 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.1420    3.1190    1.6780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2930    2.3510    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6260    3.0400    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5180    2.8250   -0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5620    1.0340    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6720    1.2640    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1890    0.6090    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4640    0.0030   -0.1090 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.7940    0.4240   -1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6980   -1.1880   -0.4760 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2600    1.7470    3.3560 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8830   -1.0120   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8430   -0.6070   -1.8130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9000   -0.5490   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0310   -0.2920   -2.4710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0100    0.0230   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2500   -0.3890   -1.7980 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.1750   -0.1450   -2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2870   -0.8070   -0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2440   -0.8840    0.0440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1020   -1.1250    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1960   -1.6270    1.8490 Cl  0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 29  1  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 29  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 31  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 27  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 30  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 40  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  2  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
M  END\
>  <SMILES>\
Clc1ccccc1C1=NCc2n(C3C1CC(Cl)CC3)c(nn2)C\
\
>  <name>\
Triazolam\
\
>  <logBB>\
0.57\
\
$$$$\
\
  MOE2010           3D\
\
 15 14  0  0  0  0  0  0  0  0999 V2000\
   -0.6030   -0.1520    0.4370 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1870    1.0350    0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0040    1.2390   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7440    1.8040    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5720    0.8880    0.4100 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4120    1.8610   -0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2100    1.8200   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2100    3.2750    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4030    3.3820    1.5910 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0340    4.1510   -0.3520 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9460    3.6900    0.0030 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8670    1.4990   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2230    1.5600    1.2790 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1200    0.2410   -0.4540 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6900    2.3170   -0.7120 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6 12  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
M  END\
>  <SMILES>\
FC(F)(F)C(OCF)C(F)(F)F\
\
>  <name>\
sevoflurane\
\
>  <CAS NO>\
28523-86-6\
\
>  <logBB>\
0.3\
\
$$$$\
\
  MOE2010           3D\
\
 13 12  0  0  0  0  0  0  0  0999 V2000\
    0.0260   -0.0190   -0.0390 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2130    0.6590   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1710    1.7000   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3560    0.0600    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3740   -0.9880    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2930    0.6060    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1060    0.8520   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0620    1.4040   -1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0990    1.5670    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3890    0.0440   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4630   -0.8360   -1.1160 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5070   -0.6430    1.0620 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4630    0.8640   -0.1890 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  7  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
M  END\
>  <SMILES>\
FC(F)(F)COC=C\
\
>  <name>\
Fluroxene\
\
>  <CAS NO>\
406-90-6\
\
>  <logBB>\
0.1333\
\
$$$$\
\
  MOE2010           3D\
\
 12 11  0  0  1  0  0  0  0  0999 V2000\
    0.1310    0.1070   -0.1510 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0090    1.4390    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2320    1.9800    0.0680 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6290    1.9420   -1.0600 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7860    1.7700    1.3040 C   0  0  1  0  0  0  0  0  0  0  0  0\
   -2.0260    1.2130    1.2280 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1490    1.2190    2.4520 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5930    1.8480    3.6370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2230    3.1500    3.5920 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9410    1.8040    3.7010 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8990    2.8570    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1580    1.3690    4.5180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 12  1  0  0  0  0\
M  END\
>  <SMILES>\
FC(F)(F)[C@@H](F)OC(F)F\
\
>  <name>\
Desflurane\
\
>  <CAS NO>\
57041-67-5\
\
>  <logBB>\
0.11\
\
$$$$\
\
  MOE2010           3D\
\
 42 44  0  0  1  0  0  0  0  0999 V2000\
   -0.2530    0.7210    1.3920 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2250    0.5890    1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1040    1.5710    0.2460 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.0990    0.9260   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2480    2.2550    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    0.4670    4.1620    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5920    4.1930    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7070    5.6400    1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6250    5.8330    2.3030 F   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5380    6.1510    1.7990 F   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0700    6.4680    0.2940 F   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7330    3.5310    0.5680 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6780    2.2450    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4510    1.5460    0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4870    0.1800   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5760   -0.4100   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    3.6850   -1.5190   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8740    0.2320   -0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8090   -0.2810   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8720    1.5830   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1740    2.3280    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    7.2490    1.5510   -0.3160 F   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2580    3.4090   -0.8110 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3860    2.4450    0.1570 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.4080    3.1290    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4850    3.2270   -1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8300    4.1050   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1250    2.6240   -2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9130    3.6930   -1.4710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8930    4.6900   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3580    3.0200   -2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7800    3.6940   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8020    3.9980   -0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3900    4.4390    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7990    2.3140    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6180    1.7170    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0250    2.4350    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5540    1.5420    0.3070 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -2.6400    0.9770   -0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3 27  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 15  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 13  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 22  2  0  0  0  0\
 15 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 41  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 32 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 38 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
M  END\
>  <SMILES>\
FC(F)(F)c1c2nc(cc(c2ccc1)C(O)C1NCCCC1)C(F)(F)F\
\
>  <name>\
Mefloquine\
\
>  <CAS NO>\
53230-10-7\
\
>  <logBB>\
0.63\
\
$$$$\
\
  MOE2010           3D\
\
 51 53  0  0  0  0  0  0  0  0999 V2000\
   -1.1860    0.3870   -1.0790 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0630    1.5020   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9130    2.1250    0.3080 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4980    3.4700    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6210    3.6730    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1030    4.1680    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0410    3.4910    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5880    3.1400    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3050    4.4890   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -3.1210    1.5240    0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -4.3710    1.9670    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -5.7440    1.5350    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -6.7960    1.4580   -1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9170    2.8290   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1330    1.2020    0.4510 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2990    1.8930   -0.1390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3060    1.7560   -1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2220    2.9710    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.6500    1.4140    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.4270    1.9130   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.7550    1.7480    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -9.5970   -0.8130    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.5350   -0.7860    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6490   -1.8700    0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -8.2810   -0.4490   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.9500   -0.7200    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.1900   -0.0780    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  -14.3630   -0.7930   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  2  3  1  0  0  0  0\
  2 10  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 13  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 36  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 39  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 51  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  2  0  0  0  0\
 42 43  1  0  0  0  0\
 42 47  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 46  1  0  0  0  0\
 47 48  1  0  0  0  0\
 47 49  2  0  0  0  0\
 49 50  1  0  0  0  0\
 49 51  1  0  0  0  0\
M  END\
>  <SMILES>\
FC(F)(F)c1cc(ncc1)N1CCN(CC1)CCCCN1CCCC1=O\
\
>  <name>\
Org13011\
\
>  <CAS NO>\
142494-12-0\
\
>  <logBB>\
0.16\
\
$$$$\
\
  MOE2010           3D\
\
 40 41  0  0  1  0  0  0  0  0999 V2000\
   -0.2240   -0.2640   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0980    0.7450   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3160   -0.2910   -0.4010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0680   -0.4310    0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3920   -1.2270   -1.2270 N   0  0  3  0  0  0  0  0  0  0  0  0\
    1.4070   -1.1750   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0590   -2.5990   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2300   -3.1910   -1.8630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1530   -2.6340   -0.9400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5710   -3.2250    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2580   -2.6910    1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6610   -3.1010    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2490   -4.7270    0.3920 C   0  0  3  0  0  0  0  0  0  0  0  0\
    0.5230   -5.2300   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2210   -4.9860    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8130   -4.6010    1.8810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2140   -4.1200    2.6520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1670   -4.8390    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6120   -4.5380    3.0650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9470   -5.4650    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0010   -5.6520    1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3730   -5.8560   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9790   -6.3480   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0180   -5.6190   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5910   -5.9330   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9940   -5.2650    1.5050 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2060   -5.7800    1.1350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3500   -5.1740    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2630   -4.3150    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6080   -5.6600    1.2940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4980   -5.1670    1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7270   -6.7720    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0890   -7.2630    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9750   -7.2890    1.0730 F   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0820   -8.5270   -0.4720 F   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6570   -6.4780   -0.9190 F   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5640   -7.3950   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6340   -8.2670   -0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3060   -6.9080    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4120   -7.4110   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 26  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 24  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 26 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 39  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 37  2  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
M  END\
>  <SMILES>\
FC(F)(F)c1ccc(OC(CCNC)c2ccccc2)cc1\
\
>  <name>\
Fluoxetine\
\
>  <CAS NO>\
54910-89-3\
\
>  <logBB>\
0.36\
\
$$$$\
\
  MOE2010           3D\
\
 30 31  0  0  1  0  0  0  0  0999 V2000\
   -0.4190    0.4330   -0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1450   -0.3050   -1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1920    0.7400   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2270   -0.0650    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0900    1.6160   -0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4180    1.7620    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0880    0.9950   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0100    2.8680    0.5830 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2510    3.9140    1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7240    4.9310    1.6020 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8880    3.7590    0.9990 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3220    4.5060    1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2260    2.6970    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9980    2.6440    0.3850 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4630    2.9990    0.6540 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -4.7340    3.4840    1.6010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0340    3.7890   -0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9550    4.8680   -0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5270    3.5280   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4490    3.2850   -0.5370 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.9810    3.4750   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2760    1.8100   -0.2200 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.0170    1.2520   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1200    1.7170    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5040    1.2030    0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5640    1.5010    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4190    1.5040   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4330   -0.2200    0.4010 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1990   -0.5610    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1320    3.8940    0.4720 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 13  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 15  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 24  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 30  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
M  END\
>  <SMILES>\
FC1CC(OC1CO)N1C=C(C)C(=O)NC1=O\
\
>  <name>\
alovudine\
\
>  <CAS NO>\
25526-93-6\
\
>  <logBB>\
-0.5975\
\
$$$$\
\
  MOE2010           3D\
\
 44 47  0  0  1  0  0  0  0  0999 V2000\
   -0.7320   -0.3370    1.4680 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3320    0.5270    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0130   -0.1410    1.0480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7720   -1.2600    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3260   -2.2470    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1010   -1.1210    0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6850    0.1610    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1320    0.3360   -0.2350 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.0750    0.6170   -1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8860    1.4480    0.5120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3680    2.4090    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9100    1.2300    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2940    1.6550   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8170    2.4000    0.5710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1780    2.1140   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1570    0.3880   -0.1800 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -9.7720   -0.1500    1.1430 C   0  0  3  0  0  0  0  0  0  0  0  0\
  -10.7710    0.2610    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8440   -1.6760    0.9840 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -9.2930   -2.1970    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2810   -2.0060   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0940   -2.0930   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7800   -2.9760   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3620   -0.8250   -0.7380 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -8.2560   -0.7470   -1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9480   -0.9780   -0.1230 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -7.0510   -1.2350    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1510   -2.1030   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9080   -1.8200   -1.8320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7200   -3.0350   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8720   -2.3730   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2430   -3.0580   -0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1220   -2.8750    0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1380   -2.0880    1.0450 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9830    0.1480    2.2890 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1230    1.0860    2.5050 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.3260    0.7390   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.9560    0.9720   -2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8750    1.6150   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.0520   -0.0750   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8750    1.2780    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2600    2.2890    0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5500    1.1320    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9610    2.0170    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 43  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6 31  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 41  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 26  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 24  1  0  0  0  0\
 16 37  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 35  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 34  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 35 36  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
M  END\
>  <SMILES>\
FC1CC2C3C(CCC2(C)C1O)c1c(cc(O)cc1)CC3\
\
>  <name>\
16a-fluoroestradiol\
\
>  <logBB>\
-0.301\
\
$$$$\
\
  MOE2010           3D\
\
 26 27  0  0  1  0  0  0  0  0999 V2000\
    0.3370   -0.1690    0.7290 F   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4210   -0.9110    0.4840 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5190   -2.2330    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3990   -3.2090    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5410   -2.7220    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2470   -3.6910   -0.5680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6080   -3.9830    1.1480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8330   -2.5920    0.0680 N   0  0  3  0  0  0  0  0  0  0  0  0\
    3.3090   -3.8830   -0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5310   -4.4200   -0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5850   -4.5060    0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1580   -3.7980   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6380   -1.4320    0.1810 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0520   -1.3880    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8390   -2.4540    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3890   -3.3410    1.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2370   -2.3810    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8270   -3.2180    0.9690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8720   -1.2330    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9570   -1.1740    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1100   -0.1530   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5990    0.7520   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7140   -0.2280   -0.2710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1550    0.6330   -0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7750   -0.3300    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0150    0.8630    0.4320 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  2  0  0  0  0\
  2 25  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  8  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 13  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 25  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 23  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 25 26  2  0  0  0  0\
M  END\
>  <SMILES>\
FC=1C(=O)N(N(C)C=1C)c1ccccc1\
\
>  <name>\
4-Fluoroantipyrine\
\
>  <CAS NO>\
56924-65-3\
\
>  <logBB>\
-0.05\
\
$$$$\
\
  MOE2010           3D\
\
 35 35  0  0  0  0  0  0  0  0999 V2000\
   -0.4910   -0.0430   -0.0640 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5590    0.7990   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5060    1.4370   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4760    1.4230    0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8300   -0.0320   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8140   -0.6960    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8400   -0.6860   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0800    0.8450   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0860    1.4980   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0560    1.4950    0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3560    0.0010    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3750   -0.6570   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3560   -0.6440    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6070    0.8820    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5900    1.5380    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6040    1.5280   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8840    0.0390    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8960   -0.6260   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8920   -0.5970    0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1350    0.9220    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1150    1.5930    0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1250    1.5510   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4110    0.0730    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4170   -0.5910   -0.8160 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4170   -0.5300    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.6720    0.7980    0.0310 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.9460    0.2740    0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.2820   -1.1230    0.0750 N   0  3  0  0  0  0  0  0  0  0  0  0\
  -14.4840   -1.4160    0.0360 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.3550   -1.9400    0.1440 O   0  5  0  0  0  0  0  0  0  0  0  0\
  -13.8730    1.2110    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.1810    2.3890   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.6920    3.3420   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.8240    2.1640   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.9920    2.8540   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 34  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 31  2  0  0  0  0\
 28 29  2  0  0  0  0\
 28 30  1  0  0  0  0\
 31 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
M  CHG  1  28   1\
M  CHG  1  30  -1\
M  END\
>  <SMILES>\
FCCCCCCCCn1ccnc1[N+](=O)[O-]\
\
>  <name>\
1-(8-fluorooctyl)-2-nitroimidazole\
\
>  <logBB>\
-0.17\
\
$$$$\
\
  MOE2010           3D\
\
 20 20  0  0  0  0  0  0  0  0999 V2000\
   -0.3390   -0.0740   -0.2080 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4450   -0.8510   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3520   -1.4040    0.8720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4660   -1.5600   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6680    0.0490   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6870    0.6260   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5660    0.7800    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9530   -0.7610    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9450   -1.2800    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0010   -1.5030   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1970   -0.0080    0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3300    1.3570    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4920    2.0300    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6770    1.6080   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1720    2.5700   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3830    0.4440   -0.1460 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4720   -0.5070   -0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8170   -1.8980   -0.1600 N   0  3  0  0  0  0  0  0  0  0  0  0\
   -7.9070   -2.1860   -0.6700 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0030   -2.7110    0.2980 O   0  5  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 17  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  2  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  2  0  0  0  0\
 18 20  1  0  0  0  0\
M  CHG  1  18   1\
M  CHG  1  20  -1\
M  END\
>  <SMILES>\
FCCCn1ccnc1[N+](=O)[O-]\
\
>  <name>\
1-(3-Fluoropropyl)-2-nitroimidazole\
\
>  <logBB>\
-0.24\
\
$$$$\
\
  MOE2010           3D\
\
 36 38  0  0  1  0  0  0  0  0999 V2000\
    0.6780   -0.1600   -0.3880 F   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0080   -0.1570   -0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6850    1.0530   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1120    1.9760   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0820    1.0790   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7810   -0.1450    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1920   -0.2030    0.1980 N   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9320   -1.1910    0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4890   -2.0580    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2180   -0.9330    0.7860 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3470    0.2680    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6350    0.9110   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.6660    0.2000    0.4170 O   0  0  0  0  0  0  0  0  0  0  0  0\
   11.9400    0.8110    0.2610 C   0  0  3  0  0  0  0  0  0  0  0  0\
   12.1030    1.1700   -0.7620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.0110   -0.1870    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9760   -1.0690    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.8640   -0.5280    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.0040    0.2680    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0010    1.8600    1.1230 F   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7620    1.9620   -0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1000    0.7120   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6720    1.8560   -1.1190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5060    2.3930   -1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0240    1.5200   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9230    2.7450   -0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6630    2.4360    0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9830    3.2340    0.8760 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5440    4.0170    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6930    4.5890   -0.8440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5130    3.8240    0.5480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9290    4.6040    0.7630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0710   -1.3600    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5730   -2.3240    0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6860   -1.3620   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1370   -2.2960   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 35  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 27  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 33  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7 22  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  2  0  0  0  0\
 10 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 22  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 21  2  0  0  0  0\
 13 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 20  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 22 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 29  1  0  0  0  0\
 27 28  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
M  END\
>  <SMILES>\
Fc1cc2c(-n3c(CN(C)C2=O)c(nc3)C(OC(F)C)=O)cc1\
\
>  <name>\
FFMZ\
\
>  <logBB>\
-0.095\
\
$$$$\
\
  MOE2010           3D\
\
 36 38  0  0  0  0  0  0  0  0999 V2000\
   -0.6020   -0.0010    1.0760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8600   -0.3360    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5750   -0.8940    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3950    0.4480    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6310    0.9870    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6600    1.8650    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3710    1.2950   -0.4570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9090    0.3430    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9400    1.1160    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8140    2.2720   -0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2170    0.4110    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4520    0.8950   -0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8670    2.1570   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0250    2.7810   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4600    1.9560   -1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6880    2.8690    0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9620    2.4520    0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6970    3.1120    1.1490 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4910    1.1480   -0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7620   -0.0580   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3580   -0.1100    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6240   -1.1740    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0650   -2.1200    0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3470   -0.8900    0.5840 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4330   -1.2580   -0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9080   -2.2060   -0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8070   -1.2570   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3250   -2.1770   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.5140   -0.0670   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8760    1.1240   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.4730    2.0290   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.8340   -0.0690   -0.8720 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1270    4.0790    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1820    3.8290    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9440    4.8010   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7980    4.5290    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  2  0  0  0  0\
 11 24  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 21  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 33  1  0  0  0  0\
 17 18  2  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 30  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 25  2  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 32  1  0  0  0  0\
 30 31  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
M  END\
>  <SMILES>\
Fc1cc2c(-n3c(CN(C)C2=O)c(nc3)C(OCC)=O)cc1\
\
>  <name>\
flumazenil\
\
>  <CAS NO>\
78755-81-4\
\
>  <logBB>\
-0.29\
\
$$$$\
\
  MOE2010           3D\
\
 39 41  0  0  0  0  0  0  0  0999 V2000\
   -0.5530    0.5540    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6700    0.4250    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6020   -0.4450   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4330    0.9820    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6510    1.4410   -0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6010    2.4300    0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5350    1.5410   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9120    0.8300    0.1880 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0020    1.5170   -0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2560    0.8580    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5390    1.2670   -0.2480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0450    2.3700   -1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2520    2.9000   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7330    1.9870   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -5.4540    3.9640    1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -6.5890   -0.6040    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9790   -1.4630    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3130   -0.3190    0.8020 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9430    2.5720   -0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 39  2  0  0  0  0\
 10 11  2  0  0  0  0\
 10 38  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 35  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 28  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 27  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 25  2  0  0  0  0\
 18 19  2  0  0  0  0\
 18 35  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 35 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  2  0  0  0  0\
M  END\
>  <SMILES>\
Fc1cc2c(-n3c(CN(CCF)C2=O)c(nc3)C(OCC)=O)cc1\
\
>  <name>\
fluoroethylfumazrnil\
\
>  <logBB>\
-0.14\
\
$$$$\
\
  MOE2010           3D\
\
 58 62  0  0  1  0  0  0  0  0999 V2000\
    0.5100    1.1300   -1.4070 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0650    0.4520   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1320    1.3720   -0.1490 C   0  0  3  0  0  0  0  0  0  0  0  0\
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    2.6570    1.4040   -0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3970    2.3200    0.3890 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7880    3.3410    1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4060    3.4870    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8260    4.2800    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.4990    2.4880    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    4.5360    0.4830   -1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0180   -0.5980   -2.2040 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    4.4350   -1.5140   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    9.0270    0.0060   -1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0610    0.2170   -1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4970   -0.6040   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0900    1.0960   -1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.8880    0.5310   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   11.2430   -0.1000    1.1880 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  7  9  1  0  0  0  0\
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 29 30  1  0  0  0  0\
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 55 56  1  0  0  0  0\
 57 58  2  0  0  0  0\
M  END\
>  <SMILES>\
Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)C(O)CCC2\
\
>  <name>\
9-OH Risperidone\
\
>  <CAS NO>\
144598-75-4\
\
>  <logBB>\
-0.67\
\
$$$$\
\
  MOE2010           3D\
\
 57 61  0  0  0  0  0  0  0  0999 V2000\
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 33 36  1  0  0  0  0\
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 36 38  1  0  0  0  0\
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 39 41  1  0  0  0  0\
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 45 47  1  0  0  0  0\
 47 48  1  0  0  0  0\
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 48 51  1  0  0  0  0\
 52 53  1  0  0  0  0\
 54 55  1  0  0  0  0\
 54 56  1  0  0  0  0\
 56 57  1  0  0  0  0\
M  END\
>  <SMILES>\
Fc1cc2onc(c2cc1)C1CCN(CC1)CCC=1C(=O)N2C(=NC=1C)CCCC2\
\
>  <name>\
Risperidone\
\
>  <CAS NO>\
106266-06-2\
\
>  <logBB>\
-0.02\
\
$$$$\
\
  MOE2010           3D\
\
 50 53  0  0  1  0  0  0  0  0999 V2000\
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   -0.3500    1.2350    0.3390 C   0  0  3  0  0  0  0  0  0  0  0  0\
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 31 32  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
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 38 39  1  0  0  0  0\
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 46 47  1  0  0  0  0\
 46 48  2  0  0  0  0\
 48 49  1  0  0  0  0\
 48 50  1  0  0  0  0\
M  END\
>  <SMILES>\
Fc1ccc(Nc2nc(C)c(C)c(n2)N2CCc3c(cccc3)C2C)cc1\
\
>  <name>\
alaptide\
\
>  <logBB>\
0.2075\
\
$$$$\
\
  MOE2010           3D\
\
 58 61  0  0  1  0  0  0  0  0999 V2000\
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   -0.1330   -0.2080    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0\
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 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 46  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 58  2  0  0  0  0\
 47 48  1  0  0  0  0\
 47 55  2  0  0  0  0\
 48 49  1  0  0  0  0\
 48 50  2  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
 52 53  2  0  0  0  0\
 52 57  1  0  0  0  0\
 53 54  1  0  0  0  0\
 53 55  1  0  0  0  0\
 55 56  1  0  0  0  0\
M  END\
>  <SMILES>\
Fc1ccc(cc1)C(=O)CCCN1CCC2(N(CN(C)C2=O)c2ccccc2)CC1\
\
>  <name>\
MSP\
\
>  <logBB>\
0.46\
\
$$$$\
\
  MOE2010           3D\
\
 55 58  0  0  1  0  0  0  0  0999 V2000\
   -0.7010    1.9220   -0.3640 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9020    1.3800   -0.6000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4220    1.4040   -1.8880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8550    1.8600   -2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6750    0.8380   -2.1310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0790    0.8600   -3.1420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4040    0.2500   -1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7430   -0.3390   -1.3950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5560   -0.9320   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7170   -0.1520    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9810   -1.7520    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9160   -1.4670   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7670   -2.2540   -1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4680   -0.6570   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7080   -2.0220    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9070   -1.2180    1.1960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0610   -2.7490    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.9630   -2.6990    0.0940 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5070   -3.4100    1.2630 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.6960   -2.7150    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.7680   -4.1340    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.7790   -4.1900    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.1740   -4.6480    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.5050   -5.0180    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.8390   -3.3100    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  -14.0060   -5.1740   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.8460   -4.9970   -2.4210 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.7290   -3.9980   -2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.8640   -6.0850   -3.3000 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.7360   -5.9200   -4.3670 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.0520   -7.3740   -2.8110 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.0670   -8.2200   -3.4930 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.2270   -7.5730   -1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.3770   -8.5760   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.2070   -6.4810   -0.5740 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.3350   -6.6560    0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.2410   -3.7260    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.9730   -3.3320   -0.2400 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.6840   -4.5270    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.8420   -2.6780    1.3480 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.4680   -2.1790    1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.4960   -2.3840    1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.9570   -1.5270    1.9810 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.2380   -2.4760   -0.8740 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.9620   -1.7370   -1.2410 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.9840   -3.1170   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.9510   -1.7570   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1720   -0.9580    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5550   -1.2730   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1440   -0.3230   -2.5570 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8620    0.2340    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3890   -0.2110    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6080    0.8010    0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1800    0.7930    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 54  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 52  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 51  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 48  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 43  1  0  0  0  0\
 25 45  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 38  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 36  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 38 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 43 44  2  0  0  0  0\
 45 46  1  0  0  0  0\
 45 47  1  0  0  0  0\
 45 48  1  0  0  0  0\
 48 49  1  0  0  0  0\
 48 50  1  0  0  0  0\
 52 53  1  0  0  0  0\
 52 54  1  0  0  0  0\
 54 55  1  0  0  0  0\
M  END\
>  <SMILES>\
Fc1ccc(cc1)C(=O)CCCN1CCC2(N(CNC2=O)c2ccccc2)CC1\
\
>  <name>\
Spiperone\
\
>  <CAS NO>\
749-02-0\
\
>  <logBB>\
0.26\
\
$$$$\
\
  MOE2010           3D\
\
 35 37  0  0  0  0  0  0  0  0999 V2000\
   -0.8030    0.0320    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4280   -0.7490    2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2870    0.7940    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0500    0.4590    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7520   -0.5070    0.4290 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6810   -1.8800    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9320   -2.6490    0.7740 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5230   -2.3930   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1890   -3.4060   -1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3800   -1.7900   -1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9070   -2.4510   -0.5450 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5360   -1.3360   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9580    0.0170   -0.6510 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6730    0.3950   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2910    1.7420   -0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3110    2.0930   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1250    2.6730   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7740    3.6960   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3740    2.2680   -1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7950    0.9470   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7740    0.6370   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2560    3.2350   -2.1410 N   0  3  0  0  0  0  0  0  0  0  0  0\
   -6.3410    2.8220   -2.5730 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8650    4.4080   -2.2270 O   0  5  0  0  0  0  0  0  0  0  0  0\
   -5.9340   -1.4150    0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2990   -0.7340    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5720   -0.1510    1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6130   -0.8190    1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9040   -0.2960    2.6390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5550   -1.5820    1.0380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.5770   -1.6460    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1880   -2.2640   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9160   -2.8550   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8770   -2.1800   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5550   -2.8160   -1.7210 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 14  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  2  0  0  0  0\
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 12 25  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 20  2  0  0  0  0\
 14 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 22  1  0  0  0  0\
 20 21  1  0  0  0  0\
 22 23  2  0  0  0  0\
 22 24  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 34  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
M  CHG  1  22   1\
M  CHG  1  24  -1\
M  END\
>  <SMILES>\
Fc1ccccc1C1=NCC(=O)N(c2c1cc([N+](=O)[O-])cc2)C\
\
>  <name>\
Flunitrazepam\
\
>  <CAS NO>\
1622-62-4\
\
>  <logBB>\
0.06\
\
$$$$\
\
  MOE2010           3D\
\
 26 27  0  0  1  0  0  0  0  0999 V2000\
    0.2180    0.0430    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0980    0.5070    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3400    0.8370   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7160   -0.4750   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4060   -0.8650    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4120   -2.2060   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8590   -2.6020   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6010   -1.4120    0.0210 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6920   -0.3570    0.1860 N   0  0  3  0  0  0  0  0  0  0  0  0\
    3.0650    0.9920    0.5510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9940    1.0230    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1610    1.6220   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3030    1.4480    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0040   -1.2950   -0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8440   -2.3450    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4360   -3.2430    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2330   -2.2600    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8620   -3.0820    0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8070   -1.1270   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8850   -1.0610   -0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9920   -0.0860   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4330    0.7910   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6030   -0.1730   -0.7100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0030    0.6300   -1.1230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2510   -3.7580   -0.0760 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0790   -3.5230   -0.1990 I   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5  9  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 26  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 25  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 14  1  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 23  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
M  END\
>  <SMILES>\
IC=1C(=O)N(N(C)C=1C)c1ccccc1\
\
>  <name>\
4-Iodoantipyrine OK \
\
>  <logBB>\
-0.1\
\
$$$$\
\
  MOE2010           3D\
\
 27 29  0  0  0  0  0  0  0  0999 V2000\
    0.1500   -0.5000    0.0030 I   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9650    1.4380    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
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M  END\
>  <SMILES>\
Ic1cc(ccc1N)-c1sc2cc(O)ccc2n1\
\
>  <logBB>\
0.176\
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$$$$\
\
  MOE2010           3D\
\
 38 39  0  0  1  0  0  0  0  0999 V2000\
    0.2080    0.4390   -0.8670 I   0  0  0  0  0  0  0  0  0  0  0  0\
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M  END\
>  <SMILES>\
Ic1ccc(N2CCN(CC2)C(CC)C)cc1\
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>  <name>\
1-isobutyl-4-(4-iodophenyl)piperazine\
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>  <logBB>\
1.38\
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$$$$\
\
  MOE2010           3D\
\
 44 45  0  0  0  0  0  0  0  0999 V2000\
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 43 44  1  0  0  0  0\
M  END\
>  <SMILES>\
Ic1ccc(N2CCN(CC2)CCCCCC)cc1\
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>  <name>\
1-hexyl-4-(4-iodophenyl)piperazine\
\
>  <CAS NO>\
1014987-49-5\
\
>  <logBB>\
1.01\
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$$$$\
\
  MOE2010           3D\
\
 40 40  0  0  1  0  0  0  0  0999 V2000\
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   -2.0130    4.0450    0.2580 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.5680    4.5750   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4010    3.5450   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2730    2.7970   -0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9060    3.0320    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3060    4.6490   -0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5770    5.3580    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8210    5.2000   -1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2340    4.2190   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1020    4.9790    1.4640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1060    5.2720    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6130    4.4950    2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6430    5.8980    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  9  2  0  0  0  0\
  3  4  2  0  0  0  0\
  3 26  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 22  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 37  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
M  END\
>  <SMILES>\
Ic1ccc(NC(CC)C)cc1NC(CC)C\
\
>  <name>\
4-iodo-N,N'-isopropyl-m-xylenediamine\
\
>  <logBB>\
0.64\
\
$$$$\
\
  MOE2010           3D\
\
 48 50  0  0  0  0  0  0  0  0999 V2000\
    1.2670   -0.8430    1.1870 I   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2820   -2.2650    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3720   -3.3390    0.3300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4760   -4.2100    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5790   -5.0460   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4620   -4.0280    1.4280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3410   -2.9580    2.3180 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0890   -2.7920    3.0890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2600   -2.0810    2.2190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1970   -1.2520    2.9210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6380   -4.9780    1.5190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2150   -4.7890    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2110   -5.9840    1.6340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5140   -4.9400    0.3320 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4420   -6.0820    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0710   -6.0520    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8750   -7.0200    0.3880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3280   -6.1090   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0330   -6.9460   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7080   -6.2830   -1.7760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0950   -4.8030   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8370   -4.7110   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6430   -4.8030   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1380   -3.6190   -0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5060   -3.6200   -1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7080   -2.6840   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2550   -3.6690    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5610   -2.8230    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8750   -3.5220    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6420   -3.6160   -0.7650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2370   -4.3440   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7520   -2.6880   -1.3410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9520   -4.0740   -0.2670 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8830   -5.4240    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5430   -6.1530   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1670   -5.4490    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2410   -5.8560    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1740   -6.8800    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5100   -5.2130    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3320   -5.7780   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3100   -5.9880    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1550   -6.5440   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3400   -4.4010   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6830   -3.6530   -0.1130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0540   -4.3890   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9490   -4.0190   -1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0070   -3.0010   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6630   -4.6820   -2.1750 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  9  2  0  0  0  0\
  3  4  2  0  0  0  0\
  3 30  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 27  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 46  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 46  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
M  END\
>  <SMILES>\
Ic1ccc(cc1CN1CCCCC1)CN1CCCCC1\
\
>  <name>\
4-iodo-alpha,alpha'-dipiperidino-m-xylene\
\
>  <logBB>\
0.98\
\
$$$$\
\
  MOE2010           3D\
\
  7  6  0  0  0  0  0  0  0  0999 V2000\
    0.1310   -0.0510   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3360    1.0150   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9100   -0.3600   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1110   -0.9630   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8710   -2.0210   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4850   -0.6020    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6090   -0.3130    0.0100 N   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  3  0  0  0  0\
M  END\
>  <SMILES>\
N#CC=C\
\
>  <name>\
acrylonitrile\
\
>  <CAS NO>\
107-13-1\
\
>  <logBB>\
-0.4\
\
$$$$\
\
  MOE2010           3D\
\
 26 26  0  0  1  0  0  0  0  0999 V2000\
   -0.3180    0.0330    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4090   -0.6280    1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0120   -0.5520   -0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4900    0.7430    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5520    0.7720    0.1520 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.7080    1.3950    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7270   -0.1070   -0.0140 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -2.7490   -0.8360    0.8060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0020    0.7690    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9680    1.3990    0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0300    1.4680   -0.7810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2890   -0.0210    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1580   -0.0470   -0.9760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9140    0.5010   -1.8830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3450   -0.7810   -0.9230 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0110   -0.7970   -1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6760   -1.4920    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6000   -2.0620    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8210   -1.4700    1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0800   -2.0220    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6340   -0.7380    1.2790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9800   -0.7280    2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6640   -0.8580   -1.3500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5400   -1.5000   -1.4850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7890   -1.5130   -1.4060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6210   -0.1630   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 23  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 21  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
M  END\
>  <SMILES>\
N(C(Cc1ccccc1)C)C\
\
>  <name>\
Methamphetamine\
\
>  <CAS NO>\
537-46-2\
\
>  <logBB>\
0.945\
\
$$$$\
\
  MOE2010           3D\
\
 45 47  0  0  0  0  0  0  0  0999 V2000\
    0.2230    0.3540    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0870   -0.6820    0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7240    0.9840   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6080    0.4490   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5320    2.3140   -0.7310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2870    2.7960   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6120    3.0410   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6740    4.4660   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0060    5.0780   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2750    4.4710   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0490    5.1150   -0.9070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7800    4.4690   -1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9780    6.0250   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3470    1.0630    0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0300    0.5280    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5800    2.4190    0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7150    3.0830    1.0320 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8160    4.4490    1.3890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2290    4.8150    2.6850 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4310    4.0460    3.4260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3680    6.1540    3.0520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6870    6.4130    4.0580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0930    7.1550    2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2010    8.1990    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5240    5.4690    0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6700    6.8160    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4490    7.6100    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9710    2.3250    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8230    1.4750    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7350    2.9400    1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5640    1.8730   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6800    2.7500   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8780    1.1870   -0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9150    1.1800    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0\
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 19 20  1  0  0  0  0\
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 21 22  1  0  0  0  0\
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 23 26  1  0  0  0  0\
 25 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
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 37 42  1  0  0  0  0\
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 42 43  1  0  0  0  0\
 42 44  1  0  0  0  0\
 42 45  1  0  0  0  0\
M  END\
>  <SMILES>\
N(CCCN1c2c(CCc3c1cccc3)cccc2)(C)C\
\
>  <name>\
Imipramine\
\
>  <CAS NO>\
50-49-7\
\
>  <logBB>\
0.9067\
\
$$$$\
\
  MOE2010           3D\
\
 42 44  0  0  1  0  0  0  0  0999 V2000\
    0.7990   -0.3280   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.2100    2.0340   -1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0\
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  1 40  1  0  0  0  0\
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  5  6  1  0  0  0  0\
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 30 31  1  0  0  0  0\
 30 38  2  0  0  0  0\
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 31 40  1  0  0  0  0\
 32 33  1  0  0  0  0\
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 34 35  1  0  0  0  0\
 34 36  2  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
M  END\
>  <SMILES>\
N(CCCN1c2c(CCc3c1cccc3)cccc2)C\
\
>  <name>\
Desipramine\
\
>  <CAS NO>\
50-47-5\
\
>  <logBB>\
1.1333\
\
$$$$\
\
  MOE2010           3D\
\
 44 46  0  0  0  0  0  0  0  0999 V2000\
   -0.0700    1.5520   -0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.9100    4.2730    1.1940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0910    5.7360    1.2050 N   0  0  0  0  0  0  0  0  0  0  0  0\
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   -1.3380    2.1830   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.6530   -1.6860    1.5820 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  2  0  0  0  0\
  1  8  1  0  0  0  0\
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  2 22  1  0  0  0  0\
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 10 33  1  0  0  0  0\
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 13 14  2  0  0  0  0\
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 15 16  2  0  0  0  0\
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 19 42  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 43  1  0  0  0  0\
 21 44  1  0  0  0  0\
M  END\
>  <SMILES>\
N(CC\\C=C/1\\c2c(CCc3c\\1cccc3)cccc2)(C)C\
\
>  <name>\
Amitriptyline\
\
>  <CAS NO>\
50-48-6\
\
>  <logBB>\
0.8887\
\
$$$$\
\
  MOE2010           3D\
\
 43 45  0  0  0  0  0  0  0  0999 V2000\
    0.0340    1.5750    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5010    1.8610    0.3600 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9240    3.2680    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.0160   -0.0260    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5840    2.7560    2.7600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9560    3.2840    4.5440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3800    2.8170    4.3160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2350    1.7940    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7200    1.2470    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5530    2.0870   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4690    3.4050   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1910    2.4400   -3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2990    2.2190   -2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8690    0.1440   -2.8780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7850    0.1360   -3.4790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3900   -1.4630   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6750   -0.3120   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1200   -0.5860    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2170   -0.1800   -0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  8  1  0  0  0  0\
  1 14  1  0  0  0  0\
  1 18  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  7  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 19  1  0  0  0  0\
  3 20  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 21  1  0  0  0  0\
  4 22  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 23  1  0  0  0  0\
  5 24  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 25  1  0  0  0  0\
  6 26  1  0  0  0  0\
  7 27  1  0  0  0  0\
  7 28  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 13  2  0  0  0  0\
  9 10  2  0  0  0  0\
  9 29  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 30  1  0  0  0  0\
 11 12  2  0  0  0  0\
 11 31  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 32  1  0  0  0  0\
 13 33  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 34  1  0  0  0  0\
 14 35  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 36  1  0  0  0  0\
 15 37  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 38  1  0  0  0  0\
 16 39  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 40  1  0  0  0  0\
 17 41  1  0  0  0  0\
 18 42  1  0  0  0  0\
 18 43  1  0  0  0  0\
M  END\
>  <SMILES>\
N1(CCCCC1)C1(CCCCC1)c1ccccc1\
\
>  <name>\
Phencyclidine\
\
>  <CAS NO>\
77-10-1\
\
>  <logBB>\
0.56\
\
$$$$\
\
  MOE2010           3D\
\
 40 43  0  0  1  0  0  0  0  0999 V2000\
    0.3680    0.3810    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6590    0.9070    1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6610    0.6650    0.4760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3550   -0.6950    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2630    0.6790   -0.3920 N   0  0  3  0  0  0  0  0  0  0  0  0\
    2.6160    0.1670   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6380   -0.9040   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8690    0.2720    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7030    0.8860   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6460    0.3730   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5100    0.7810   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7750    2.3200   -0.5840 N   0  0  3  0  0  0  0  0  0  0  0  0\
    5.0200    2.9460   -0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3750    4.0570    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3810    4.7260    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0140    4.0150    1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8660    5.5190    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2520    5.3120    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1420    6.7030    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8270    7.3710    0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1720    7.2430   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0920    8.3200   -0.8340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3190    6.3980   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5680    6.8160   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4230    5.0110   -1.2690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7350    4.3980   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3790    4.4400   -0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4880    2.9360   -0.1420 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.4200    2.8120    0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2850    2.1190   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3320    2.5810   -0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3210    2.1780   -1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6730    4.6110    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9370    5.4650    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6330    4.0950   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6250    4.5340   -0.8010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3040    3.0270   -1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0360    2.6230   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0220    2.4710   -1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8090    1.6530   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 30  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 28  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 39  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 33  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 27  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  2  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
M  END\
>  <SMILES>\
N12C(c3c(Cc4c1cccc4)cccc3)CN(CC2)C\
\
>  <name>\
Mianserin\
\
>  <CAS NO>\
24219-97-4\
\
>  <logBB>\
0.99\
\
$$$$\
\
  MOE2010           3D\
\
 21 22  0  0  1  0  0  0  0  0999 V2000\
    0.0050    1.3890    0.0840 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2400    2.1360   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1790    1.4650   -1.0310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4530    0.0260   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1710   -0.7120   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1540   -2.1150   -0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0230   -2.8080   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1840   -2.1050    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1680   -0.7080    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0050    0.0050    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8630    1.8860    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0150    3.1560   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7180    2.2100    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7230    1.4690   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1200    2.0210   -1.1000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0110   -0.4840   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0740    0.0200    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0570   -2.6710   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0330   -3.8940   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1030   -2.6420    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0810   -0.1770    0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1 10  1  0  0  0  0\
  1 11  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 12  1  0  0  0  0\
  2 13  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 14  1  0  0  0  0\
  3 15  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 16  1  0  0  0  0\
  4 17  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  2  0  0  0  0\
  6  7  2  0  0  0  0\
  6 18  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 19  1  0  0  0  0\
  8  9  2  0  0  0  0\
  8 20  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 21  1  0  0  0  0\
M  END\
>  <SMILES>\
N1CCCc2c1cccc2\
\
>  <name>\
1,2,3,4-Tetrahydroquinoline\
\
>  <CAS NO>\
635-46-1\
\
>  <logBB>\
0.65\
\
$$$$\
\
  MOE2010           3D\
\
 39 41  0  0  0  0  0  0  0  0999 V2000\
    0.8190    0.9930   -1.2270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0110    0.1240   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1540    1.8700   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6700    1.0520   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9550    0.2270   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1900    0.8850   -1.8690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1980    2.3420   -0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5840    2.5600   -0.5190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1800    1.8180   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2180    3.7100   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2810    3.8540   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4800    4.6630    0.6150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9600    5.5630    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1160    4.4540    0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6010    5.2150    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4320    3.2990    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9410    3.1380    0.6990 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6190    1.9230    0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3400    1.7580    2.1610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3450    2.5520    2.9040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0400    0.5810    2.4320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5880    0.4740    3.3640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0300   -0.4550    1.5060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5750   -1.3730    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3120   -0.3200    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3050   -1.1450   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6040    0.8620    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8200    4.3290    0.7430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4610    5.0630    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8300    4.0690    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9690    4.9590   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3450    4.2030   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9940    5.2860   -1.0280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9260    6.1480   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5430    6.9180    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9060    5.8310   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0920    6.7150   -1.9380 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1950    7.0500   -2.2870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7020    7.5310   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 27  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 16  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 28  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 27  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
M  END\
>  <SMILES>\
NCCCN1c2c(CCc3c1cccc3)cccc2\
\
>  <name>\
Desmethyldesipramine\
\
>  <CAS NO>\
2095-95-6\
\
>  <logBB>\
1.06\
\
$$$$\
\
  MOE2010           3D\
\
 23 23  0  0  1  0  0  0  0  0999 V2000\
   -0.0600    1.3710   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1150    2.1180   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3510    1.4760   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4130    0.0840   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2380   -0.6780   -0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3010   -2.1840   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2980   -2.6970    1.4380 C   0  0  1  0  0  0  0  0  0  0  0  0\
    1.0020   -4.1980    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5850   -2.4490    2.0970 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0000   -0.0210   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0240    1.8710   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0680    3.2010   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2680    2.0570   -0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3830   -0.4040   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4390   -2.6000   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1830   -2.5560   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5180   -2.1780    2.0080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9810   -4.5710    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0250   -4.4100    1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7570   -4.7700    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5510   -2.7940    3.0550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3220   -2.9790    1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9260   -0.5900   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1 10  2  0  0  0  0\
  1 11  1  0  0  0  0\
  2  3  2  0  0  0  0\
  2 12  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 13  1  0  0  0  0\
  4  5  2  0  0  0  0\
  4 14  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 15  1  0  0  0  0\
  6 16  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 17  1  0  0  0  0\
  8 18  1  0  0  0  0\
  8 19  1  0  0  0  0\
  8 20  1  0  0  0  0\
  9 21  1  0  0  0  0\
  9 22  1  0  0  0  0\
 10 23  1  0  0  0  0\
M  END\
>  <SMILES>\
N[C@@H](Cc1ccccc1)C\
\
>  <name>\
Amphetamine\
\
>  <CAS NO>\
300-62-9\
\
>  <logBB>\
0.93\
\
$$$$\
\
  MOE2010           3D\
\
  3  2  0  0  0  0  0  0  0  0999 V2000\
    0.0820   -0.3000    0.2530 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7760   -0.0550   -0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6970    0.3470   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
M  END\
>  <SMILES>\
O\
\
>  <name>\
water\
\
>  <CAS NO>\
7732-18-5\
\
>  <logBB>\
-0.04\
\
$$$$\
\
  MOE2010           3D\
\
 11 10  0  0  0  0  0  0  0  0999 V2000\
    0.1190   -0.0830    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1730    1.0020    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4080   -0.3080   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4480   -0.5080    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3980   -0.7250    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4930    0.0700    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7460   -0.7510    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5140   -1.8080   -0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3590   -0.4060   -0.7410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2930   -0.6520    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4900    1.2840    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 11  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)C)C\
\
>  <name>\
Methyl acetate\
\
>  <CAS NO>\
79-20-9\
\
>  <logBB>\
-0.134\
\
$$$$\
\
  MOE2010           3D\
\
 14 13  0  0  0  0  0  0  0  0999 V2000\
   -0.3250   -0.1130   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3750    0.1870   -1.1040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6140   -0.6450    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3240    0.8080    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5140   -0.9810    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5130   -1.8880   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4630   -1.2530    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7100   -0.2310    0.0630 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8630   -0.8940    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0420   -0.0200    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0040    0.8800    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0480    0.2430   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9630   -0.5620    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9420   -2.0300    0.8000 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 14  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)C)CC\
\
>  <name>\
Ethyl acetate\
\
>  <CAS NO>\
141-78-6\
\
>  <logBB>\
0.003\
\
$$$$\
\
  MOE2010           3D\
\
 20 19  0  0  0  0  0  0  0  0999 V2000\
   -0.2260   -0.0110   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8540    0.1400   -0.5650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4410   -0.2000   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7190    0.9240   -0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6950   -1.1740    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4730   -0.9090    1.2510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0680   -2.4480   -0.1460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2340   -3.2760    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1150   -2.7460   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1470   -2.3040   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2070   -1.4010    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4680   -1.5940   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5080   -2.2510    0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8960   -0.2210    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2480   -0.1200    0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8180    0.9000    0.8820 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0100   -1.3050   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0820   -1.0880    0.0450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8200   -2.1840    0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7640   -1.4950   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)C)CC(C)C\
\
>  <name>\
Isobutyl acetate\
\
>  <CAS NO>\
110-19-0\
\
>  <logBB>\
0.45\
\
$$$$\
\
  MOE2010           3D\
\
 17 16  0  0  0  0  0  0  0  0999 V2000\
    0.2530    0.0230   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2770    0.8150   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2510    0.4490    0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6640   -0.5580   -0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4400   -0.8750   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5870   -0.1620   -0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7920   -0.9280   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8060   -1.7250    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8290   -1.3690   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9760    0.0090    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9260    0.8290   -0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9060    0.4780    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3020   -0.7190   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4080   -1.1630   -1.0790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3860   -1.5180    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1330   -0.0240    0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3710   -2.0690   -0.4390 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 17  2  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)C)CCC\
\
>  <name>\
Propyl acetate \
\
>  <CAS NO>\
109-60-4\
\
>  <logBB>\
0.12\
\
$$$$\
\
  MOE2010           3D\
\
 23 22  0  0  0  0  0  0  0  0999 V2000\
   -0.2820   -0.1350    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3290   -0.3680    1.4010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3380   -1.0490   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6720    0.3590    0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4070    0.7830   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6000    0.1830    0.2280 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7520    0.9780   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7120    1.9070    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7490    1.2080   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9960    0.1710    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9280   -0.8100   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9860   -0.0410    1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3150    0.8530   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2940    1.0560   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4910   -0.0870    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4360    0.3680   -0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5680   -0.3240    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3750   -1.0270   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5310    2.1790    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7680    2.9140    0.3310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5000    2.0420    1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5030    2.6110    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2580    1.9030   -0.5050 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 23  2  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 19  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)C)CCC(C)C\
\
>  <name>\
Isopentylacetate \
\
>  <CAS NO>\
123-92-2\
\
>  <logBB>\
0.554\
\
$$$$\
\
  MOE2010           3D\
\
 20 19  0  0  0  0  0  0  0  0999 V2000\
   -0.2020   -0.1160    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1880   -0.7610   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2060   -0.7530    0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7220    0.4710    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4110    0.8050    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3760    1.4600    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3610    1.4480   -0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7170    0.0150    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7510   -0.6560   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7720   -0.6340    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9310    0.9360    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9380    1.5780    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9150    1.5570   -0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1100    0.1180   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2810    0.8140   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4380   -0.1370   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3730    0.4300   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4240   -0.7410    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3910   -0.7750   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3890    2.0320   -0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 20  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)C)CCCC\
\
>  <name>\
Butyl acetate\
\
>  <CAS NO>\
123-86-4\
\
>  <logBB>\
0.277\
\
$$$$\
\
  MOE2010           3D\
\
 23 22  0  0  0  0  0  0  0  0999 V2000\
    0.3970    0.0950   -0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4950    0.6420   -1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3580    0.7860    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5350   -0.4780   -0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5520   -0.8450   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7180   -0.1430   -0.1510 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8940   -0.9510   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8340   -1.5100    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9640   -1.6520   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1050   -0.0260    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1190    0.5680   -0.9100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0010    0.6960    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4090   -0.8070    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3870   -1.3910    1.0850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5030   -1.5200   -0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6190    0.1270    0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6450    0.7140   -0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5350    0.8360    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9200   -0.6480    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9390   -1.2220    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0510   -1.3440   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7720    0.0390    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4450   -2.0610   -0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 23  2  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)C)CCCCC\
\
>  <name>\
Pentyl acetate \
\
>  <CAS NO>\
628-63-7\
\
>  <logBB>\
0.4\
\
$$$$\
\
  MOE2010           3D\
\
 21 21  0  0  0  0  0  0  0  0999 V2000\
    0.0160    1.1650   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1550   -0.0420   -0.2060 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0860    1.9830   -0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2660    1.9140   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4910    1.2350   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5640   -0.1610   -0.0440 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4210   -0.7330    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3020   -0.1420    2.2800 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4470   -2.2260    1.0740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7040    1.9300    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7000    3.3230    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4900    4.0150   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2790    3.3170   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8610    1.3830   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4030   -2.5410    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6170   -2.5530    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3350   -2.6850    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6460    1.3900    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6390    3.8700    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4880    5.1030   -0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3520    3.8840   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  3 14  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 13  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  2  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7  9  1  0  0  0  0\
  9 15  1  0  0  0  0\
  9 16  1  0  0  0  0\
  9 17  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 18  1  0  0  0  0\
 11 12  2  0  0  0  0\
 11 19  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 20  1  0  0  0  0\
 13 21  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)C)c1ccccc1C(O)=O\
\
>  <name>\
Acetylsalicylic acid\
\
>  <CAS NO>\
50-78-2\
\
>  <logBB>\
-0.5\
\
$$$$\
\
  MOE2010           3D\
\
 41 43  0  0  1  0  0  0  0  0999 V2000\
   -0.7120    0.6500    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5020   -0.3790    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1050    1.0320   -0.5460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8330    1.2750    0.9590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9280    0.6900   -0.6960 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9590    1.1740   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0830    0.0890   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1990   -0.5220    0.7920 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0840    0.2880   -1.2040 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2950   -0.3340   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4470   -1.7090   -1.0980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6200   -2.2980   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6680   -2.3260   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7840   -3.3920   -0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7180   -1.5610   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5460   -0.1840   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3440    0.4530   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2210    1.5200   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8190    0.4040    0.4150 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -8.6240    0.9340    1.8400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2190    0.1600    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9250    1.7780    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.5710    1.2780    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -9.2830    2.4740   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.9370    1.0850   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3850    1.4530    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.4840    1.5150   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.9130   -0.3740   -0.4980 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -9.8120   -0.8260    0.3810 C   0  0  3  0  0  0  0  0  0  0  0  0\
  -10.1990   -0.9870    1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9860   -1.9780    0.0180 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -9.4650   -3.3320   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6030   -3.6730   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4240   -3.4230    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7640   -4.0070    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.1980   -0.9620   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.9770   -0.5980   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.5050   -0.7270    0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.1710   -2.0500   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
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 10 17  2  0  0  0  0\
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 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 15 33  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 19  1  0  0  0  0\
 17 18  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 24  1  0  0  0  0\
 19 31  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 38  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 38 41  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)NC)c1cc2c(N(C3N(CCC23C)C)C)cc1\
\
>  <name>\
Physostigmine\
\
>  <CAS NO>\
57-47-6\
\
>  <logBB>\
0.0793\
\
$$$$\
\
  MOE2010           3D\
\
 48 51  0  0  1  0  0  0  0  0999 V2000\
    0.2710   -0.9830   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7170   -0.8340   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4660   -1.9440   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3700   -2.5460   -0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7370   -2.1330   -0.1280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8610   -2.8890    0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8250   -1.3630   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6180   -0.4020   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4260    0.2210   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3460   -0.2140   -2.1040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1970    0.5370   -2.8760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0710   -1.6110    0.0430 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1080   -2.3290    0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2760   -0.9980   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5120   -0.1160   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2250   -1.5630    0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5210   -1.0220    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7510    0.3150    0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9190    0.9590    1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0540    0.8260    0.9910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.2310    1.8620    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.0980   -0.0120    0.6470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8430   -1.3650    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5650   -1.8910    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3850   -2.9350    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1750   -2.0410    0.1790 C   0  0  3  0  0  0  0  0  0  0  0  0\
   12.0150   -0.7950   -0.2440 C   0  0  3  0  0  0  0  0  0  0  0  0\
   11.7390   -0.5070   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4570    0.2780    0.5590 N   0  0  3  0  0  0  0  0  0  0  0  0\
   12.1400    1.4390    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.2030    1.2360    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.7310    1.7730    1.9970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0510    2.2600    0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.3390   -1.4110   -0.3580 N   0  0  3  0  0  0  0  0  0  0  0  0\
   13.0690   -2.6510   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.2580   -2.5240   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.7110   -3.4590   -0.7750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.5720   -2.9960   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4250   -4.0490   -0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0050   -2.7940   -1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.3110   -0.5580   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.2630   -1.0880   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.9790   -0.2380   -2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.5190    0.3360   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.5480   -2.6410    1.5600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4990   -1.8960    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8530   -3.4480    1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.5560   -3.0680    1.5770 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 10  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 12  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 24  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  2  0  0  0  0\
 22 29  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 26  1  0  0  0  0\
 24 25  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 38  1  0  0  0  0\
 26 45  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 34  1  0  0  0  0\
 29 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 41  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 41 44  1  0  0  0  0\
 45 46  1  0  0  0  0\
 45 47  1  0  0  0  0\
 45 48  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)Nc1ccccc1)c1cc2c(N(C3N(CCC23C)C)C)cc1\
\
>  <name>\
Phenserine\
\
>  <CAS NO>\
101246-66-6\
\
>  <logBB>\
1\
\
$$$$\
\
  MOE2010           3D\
\
 44 46  0  0  1  0  0  0  0  0999 V2000\
    0.1410    1.5800   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6620    1.6810   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1830    0.3120   -0.1370 C   0  0  2  0  0  0  0  0  0  0  0  0\
    1.0610   -0.6110   -0.3840 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9570   -1.0120   -1.7850 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1070    0.1620    0.0760 C   0  0  1  0  0  0  0  0  0  0  0  0\
   -0.0780    0.1020    1.6140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2170    0.6890    2.1990 C   0  0  1  0  0  0  0  0  0  0  0  0\
    1.3380    0.2300    3.5590 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1340    0.9690    4.3890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7380    1.9800    4.0580 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1890    0.3050    5.7550 C   0  0  1  0  0  0  0  0  0  0  0  0\
    3.2430   -0.8070    5.7180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9530   -1.7780    6.7210 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4110    1.2860    6.9000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5660    2.0810    6.9870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7470    2.9650    8.0530 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7800    3.0650    9.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6290    2.2830    8.9800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4460    1.4000    7.9140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4480    0.2680    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2610    2.3540    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3250    1.7150   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9200    1.8650   -1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0720    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0980    0.0230   -0.6670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8500   -1.5720   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1050   -1.6870   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8370   -0.1740   -2.4790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0580   -0.2490   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9370    0.6430    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1960   -0.9380    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1240    1.7830    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2030   -0.1550    5.9170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2340   -1.3290    4.7550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2570   -0.4280    5.8820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6830   -2.4210    6.7220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3330    2.0280    6.2170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6440    3.5760    8.1040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9220    3.7520    9.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8740    2.3580    9.7580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5430    0.7930    7.8860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7580   -0.7440    1.6730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2940    0.9200    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  6  1  0  0  0  0\
  1 22  1  0  0  0  0\
  1 23  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 24  1  0  0  0  0\
  2 25  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 21  1  0  0  0  0\
  3 26  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  5 27  1  0  0  0  0\
  5 28  1  0  0  0  0\
  5 29  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 30  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 31  1  0  0  0  0\
  7 32  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 21  1  0  0  0  0\
  8 33  1  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  2  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 15  1  0  0  0  0\
 12 34  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 35  1  0  0  0  0\
 13 36  1  0  0  0  0\
 14 37  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 20  2  0  0  0  0\
 16 17  2  0  0  0  0\
 16 38  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 39  1  0  0  0  0\
 18 19  2  0  0  0  0\
 18 40  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 41  1  0  0  0  0\
 20 42  1  0  0  0  0\
 21 43  1  0  0  0  0\
 21 44  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)[C@@H](CO)c1ccccc1)C1C[C@@H]2N([C@H](C1)CC2)C\
\
>  <name>\
Atropine\
\
>  <CAS NO>\
51-55-8\
\
>  <logBB>\
-0.06\
\
$$$$\
\
  MOE2010           3D\
\
 23 23  0  0  0  0  0  0  0  0999 V2000\
   -0.5250   -0.1330    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6210   -0.7650    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5520   -0.8000   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4450    0.3720    0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6570    0.8730    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6310    1.5180    0.9620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5610    1.4840   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8950    0.1510    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0050    0.9310   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2310    0.0910   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1850   -1.3080   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2380   -1.8400    0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3720   -2.0490   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3160   -3.1340   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6150   -1.4130   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7850   -2.1510   -0.1350 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6850   -1.6930   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7580   -3.1610   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6530   -0.0160   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6070    0.5040   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4730    0.7330   -0.1010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5330    1.8190   -0.1210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0240    2.1510   -0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 23  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 21  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 19  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)c1ccc(N)cc1)CC\
\
>  <name>\
ethyl 4-aminobenzoate\
\
>  <CAS NO>\
94-09-7\
\
>  <logBB>\
0.27\
\
$$$$\
\
  MOE2010           3D\
\
 26 26  0  0  0  0  0  0  0  0999 V2000\
   -0.3420    0.0920    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3120   -0.6720    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1540   -0.3950   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4700    0.8020    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6790    0.8110    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8300    1.3260    1.2670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6760    1.5960   -0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8370   -0.1460    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7200   -0.6320   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8780   -0.9070    0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0520    0.6170    0.0660 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1800   -0.1090   -0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3790    0.7690   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2930    2.1520    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3330    2.6430    0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4560    2.9320    0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3680    4.0050    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7150    2.3500   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8590    3.1260   -0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8040    4.1250    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.7710    2.7070   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7930    0.9680   -0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.7600    0.4900   -0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6370    0.1810   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7280   -0.8930   -0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2340   -1.3150   -0.3210 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 26  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 24  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 22  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)c1ccc(N)cc1)CCC\
\
>  <name>\
propyl-4-aminobenzoate\
\
>  <CAS NO>\
94-12-2\
\
>  <logBB>\
0.55\
\
$$$$\
\
  MOE2010           3D\
\
 29 29  0  0  0  0  0  0  0  0999 V2000\
   -0.4810    0.2450    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4650   -0.3050   -0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4920    0.8490    0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5100    0.9220   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6540   -0.7210   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5800   -1.4010    0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5950   -1.3340   -0.9320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9890    0.0180    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0660    0.7080   -0.8350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0500    0.6440    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1690   -0.9460   -0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1330   -1.6090    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1500   -1.5460   -0.9270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3760   -0.1710    0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5190   -0.9020    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7080   -0.0110    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6040    1.3840    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6350    1.8770    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7590    2.1740    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6560    3.2560    0.1310 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0280    1.5900    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.1250    0.1960    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1000   -0.2840    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9770   -0.6020    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0830   -1.6850    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1660    2.3760    0.1920 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.0970    3.3840    0.2010 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.0840    1.9550    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5920   -2.1200    0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 29  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 24  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  2  0  0  0  0\
 21 26  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)c1ccc(N)cc1)CCCC\
\
>  <name>\
butyl 4-aminobenzoate\
\
>  <CAS NO>\
94-25-7\
\
>  <logBB>\
0.42\
\
$$$$\
\
  MOE2010           3D\
\
 37 37  0  0  0  0  0  0  0  0999 V2000\
    0.2840   -0.0360    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4320   -0.2490    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3330    0.8620    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2860   -0.8670   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6220    0.1020   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0920   -0.8860   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4600    0.3230   -1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4890    1.1170    0.1020 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9010    0.9020   -0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5020    1.7950   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0040    0.7350   -1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5590   -0.2460    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4760   -0.0650    1.5790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1000   -1.2090    0.2550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9510   -0.2900    0.1380 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6660   -1.2650    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0870   -1.2240    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5750   -0.2650   -0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9230    0.4990   -0.9930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9240   -0.2740   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2850    0.4800   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8030   -1.2330   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3090   -2.1880    0.4550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.9710   -2.9460    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9630   -2.1870    0.8340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6070   -2.9430    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.1350   -1.2380   -0.8080 N   0  0  0  0  0  0  0  0  0  0  0  0\
   12.7730   -1.9300   -0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.4970   -0.5500   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2310   -2.0770    1.5540 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0540    2.4790   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9620    2.5520   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3710    2.7310   -1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5590    3.5280    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6470    3.6300    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2520    3.2850    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1350    4.5070    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 31  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 30  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 25  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  2  0  0  0  0\
 22 27  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)c1ccc(N)cc1)CCN(CC)CC\
\
>  <name>\
procaine\
\
>  <CAS NO>\
59-46-1\
\
>  <logBB>\
0.05\
\
$$$$\
\
  MOE2010           3D\
\
 43 45  0  0  1  0  0  0  0  0999 V2000\
    0.5420   -1.8090   -1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4900   -1.5300   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5400   -2.4400   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9860   -2.3760   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3230   -0.6460   -1.3830 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4020    0.2430   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2740    1.4160   -0.7550 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.1150    1.5480   -1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8140    2.7540   -0.1320 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.0780    3.5390   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3830    2.7690    0.0270 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2360    3.9730    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6940    3.7810    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2440    2.5300    0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6170    1.6470    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6210    2.4010    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0420    1.4290    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4520    3.5150    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5230    3.4120    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9090    4.7630    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5580    5.6320    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5330    4.8980    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1230    5.8780   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2930    5.0660   -0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5280    3.0830    1.1890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4820    4.1710    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9770    2.6590    2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0080    2.6460    1.1910 C   0  0  3  0  0  0  0  0  0  0  0  0\
    4.6050    3.4090    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1710    1.2760    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4030    1.0710    2.6130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1460    1.2010    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1070    0.2780    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0900   -0.1950    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4060   -0.5350    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7820    1.1290   -0.5230 C   0  0  3  0  0  0  0  0  0  0  0  0\
    4.1930    0.6660   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4180    2.4300   -0.2130 N   0  0  3  0  0  0  0  0  0  0  0  0\
    5.8680    2.4270   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3940    1.6990    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1200    2.2210   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2720    3.4190   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8820    0.0910    0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 43  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 36  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 25  1  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 24  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 22  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 38  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 39 42  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(=O)c1ccccc1)C1CC2N(C(CC2)C1C(OC)=O)C\
\
>  <name>\
Cocaine\
\
>  <CAS NO>\
50-36-2\
\
>  <logBB>\
0.6\
\
$$$$\
\
  MOE2010           3D\
\
 18 17  0  0  0  0  0  0  0  0999 V2000\
    0.6700    0.2130   -0.8260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2370    0.3040   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4930   -0.0420   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5490   -0.6330   -0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9580    1.5050   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0120    1.3240    0.9050 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2900    0.9730    0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2640    0.0090   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9740    0.8810    1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6830    1.7490   -0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2790    1.8690    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1010    2.7780    1.3670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5100    1.0760    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1610    2.0310    0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2640    2.6600   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0810    2.4090   -1.6980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5740    3.5550   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3910    2.9130   -1.6260 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 11  1  0  0  0  0\
  5 15  1  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(C)(C)C)C\
\
>  <name>\
Methyl t-butyl ether \
\
>  <logBB>\
0.36\
\
$$$$\
\
  MOE2010           3D\
\
 21 20  0  0  0  0  0  0  0  0999 V2000\
    0.6190    0.6460    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5640   -0.4080    0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3470    0.9410    1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3620    0.7130    1.8150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0000    1.5280   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1440    1.0100   -0.8780 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3670    0.9350   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2580    0.2840    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6820    1.9310    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4240    0.3560   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1280   -0.6390   -1.4230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3880    0.2790   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5450    0.9820   -1.9650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1410    1.4890   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1070    2.0930   -2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0810    1.8630   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3060    0.4670   -1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2180    2.9800    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9630    3.0500    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5870    3.5900   -0.5740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2910    3.4270    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 14  1  0  0  0  0\
  5 18  1  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(C)(C)C)CC\
\
>  <name>\
Ethyl t-butyl ether \
\
>  <logBB>\
0.22\
\
$$$$\
\
  MOE2010           3D\
\
 42 43  0  0  1  0  0  0  0  0999 V2000\
    0.0100    0.8230   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6040    0.3780   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9830    1.0330   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1590    0.0770    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5930    2.0550    0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8870    1.8010    1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2290    2.7200    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7850    1.0570    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0060    1.3740    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7670    0.4070   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1240    2.1250   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2120    1.2410    0.8040 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4460    1.1200    0.0530 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.5480    0.6640    1.0370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9060    0.7000    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1970    1.0620   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9080    0.2730    1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.9490    0.3130    1.2290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5730   -0.2050    2.8010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3520   -0.5390    3.4810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.2370   -0.2600    3.1900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9740   -0.6380    4.1740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2340    0.1680    2.3160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1990    0.1060    2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7900    2.4960   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7420    3.6400    0.2540 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4510    3.5720    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0730    4.8740   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0400    5.7730    0.3080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4460    4.9430   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7100    5.8890   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4750    3.7670   -2.3640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7610    3.7670   -3.4120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1610    2.5540   -1.8560 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3190    0.0130   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2690   -0.1870   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9740   -0.9260   -0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5930    0.2780   -1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3270    2.7000    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5320    2.0720    2.1620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2790    2.9330    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0840    3.6540    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 39  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 25  1  0  0  0  0\
 13 35  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 23  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 34  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 39 42  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(C)(c1ccccc1)c1ncccc1)CCN(C)C\
\
>  <name>\
doxylamine\
\
>  <CAS NO>\
469-21-6\
\
>  <logBB>\
0.64\
\
$$$$\
\
  MOE2010           3D\
\
 17 16  0  0  0  0  0  0  0  0999 V2000\
    0.4440    0.1420   -0.5500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6300    0.3510   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8110    0.1420   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5940   -0.8690   -0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1720    1.1640    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6980    1.1470    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0590    2.5890   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6380    3.2760    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4450    2.6810   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0150    2.9180   -0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5450    0.7850    0.5650 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4300    0.7060   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7730    0.2990    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7020   -0.6830    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4840    0.2350   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1340    1.0460    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1990    0.9270   -1.6440 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 17  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(C)C)C(=O)C\
\
>  <name>\
Isopropyl acetate\
\
>  <CAS NO>\
108-21-4\
\
>  <logBB>\
0.399\
\
$$$$\
\
  MOE2010           3D\
\
 21 20  0  0  0  0  0  0  0  0999 V2000\
    0.0910   -0.4490   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2220   -1.1400   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1030    0.5510   -0.6010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8070   -0.7640    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2890   -0.4640    0.7350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3870   -1.4730    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0650    0.1810    1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6530   -0.0380    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0540   -0.9790   -1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3260   -0.9660   -1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0190   -0.6970   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1590   -2.0080   -0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5940    1.4140   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5510    1.7320   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8400    1.5530   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3750    2.0980    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5680   -0.1660    1.2410 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9280    0.1720    1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3800   -0.4660    0.2540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4710    0.0060    1.9510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0390    1.2270    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 13  1  0  0  0  0\
  8 17  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C(CC)(C)C)C\
\
>  <name>\
tertiary-Amyl methyl ether \
\
>  <logBB>\
0.17\
\
$$$$\
\
  MOE2010           3D\
\
 71 72  0  0  1  0  0  0  0  0999 V2000\
    2.2310    1.6260    0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5330    2.2020    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3130    0.6260    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8220    1.5830   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4830    2.2980    0.9950 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5100    1.7470    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4100    0.5620   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4900   -0.0120   -0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5090    0.0740   -1.1780 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4090   -0.8520   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7230    0.7660   -1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8290    1.9510   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7810    2.4720   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7340    2.4460    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7560    3.5990    1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0200    4.2150    1.2560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4190    4.6220    0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7280    3.5220    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8710    5.0520    1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9190    0.2250   -1.9120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4550    1.0720   -2.3560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5810   -0.3960   -2.7510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8280   -0.5930   -0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2060   -1.3780   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1860    0.0320   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9680   -1.2300   -1.6780 N   0  0  3  0  0  0  0  0  0  0  0  0\
   10.6100   -2.1980   -0.7610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0530   -1.6590    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8400   -2.8670   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6570   -3.0840   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.4900   -2.4810   -1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1970   -3.5380   -2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.2160   -4.2360   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.8910   -4.8090   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.3800   -4.9110   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9840   -3.8780    0.7390 C   0  0  3  0  0  0  0  0  0  0  0  0\
   11.9650   -3.5650    1.7820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1620   -3.3250    2.5850 N   0  0  0  0  0  0  0  0  0  0  0  0\
   13.8050   -5.1450    1.2390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.5520   -5.3990    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.5860   -4.8890    2.5420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.9180   -4.6840    3.3840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.2790   -4.0480    2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.1870   -5.7670    2.8050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9520   -6.4130    1.4220 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.4820   -6.7210    0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.1690   -6.2760    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5790   -7.2510    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.9590   -2.7070    0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.9980   -2.8490   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.1320   -3.7840   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.8870   -1.8020   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.6690   -1.9880   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.7600   -0.5700   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.7120   -0.4040    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   14.4880    0.7560    1.5090 O   0  0  0  0  0  0  0  0  0  0  0  0\
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 39 41  1  0  0  0  0\
 39 45  1  0  0  0  0\
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 49 50  1  0  0  0  0\
 49 56  2  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  2  0  0  0  0\
 52 53  1  0  0  0  0\
 52 54  1  0  0  0  0\
 54 55  2  0  0  0  0\
 54 63  1  0  0  0  0\
 55 56  1  0  0  0  0\
 55 58  1  0  0  0  0\
 56 57  1  0  0  0  0\
 58 59  1  0  0  0  0\
 59 60  1  0  0  0  0\
 59 61  1  0  0  0  0\
 59 62  1  0  0  0  0\
 63 64  1  0  0  0  0\
 64 65  1  0  0  0  0\
 64 66  1  0  0  0  0\
 64 67  1  0  0  0  0\
 68 69  1  0  0  0  0\
 68 70  1  0  0  0  0\
 68 71  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C)c1cc(ccc1OC)C(C(C)C)(CCCN(CCc1cc(OC)c(OC)cc1)C)C#N\
\
>  <name>\
Verapamil\
\
>  <CAS NO>\
52-53-9\
\
>  <logBB>\
-0.623\
\
$$$$\
\
  MOE2010           3D\
\
 68 69  0  0  1  0  0  0  0  0999 V2000\
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 25 26  1  0  0  0  0\
 25 28  1  0  0  0  0\
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 27 61  1  0  0  0  0\
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 29 30  1  0  0  0  0\
 30 64  1  0  0  0  0\
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 30 66  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 67  1  0  0  0  0\
 32 68  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C)c1cc(ccc1OC)CCNCCC[C@@](C(C)C)(C#N)c1cc(OC)c(OC)cc1\
\
>  <name>\
Norverapamil\
\
>  <CAS NO>\
67018-85-3\
\
>  <logBB>\
-0.64\
\
$$$$\
\
  MOE2010           3D\
\
 49 52  0  0  1  0  0  0  0  0999 V2000\
   -0.7340    0.3090    0.7530 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4420   -0.5370    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5930    1.3090   -0.2520 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.6240    0.8210   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7960    2.0080   -0.1550 C   0  0  3  0  0  0  0  0  0  0  0  0\
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   -2.9190    5.2360    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7820    3.4740    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8690    3.9010    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6360   -1.2510   -2.1340 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9020   -1.7200   -2.5830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6270   -1.7490   -1.7620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7700   -2.7440   -2.9470 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2730   -1.1160   -3.4180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3 30  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 27  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 19  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 25  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 43  2  0  0  0  0\
 31 32  1  0  0  0  0\
 31 39  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 45  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  2  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 40 41  2  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 45 46  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 46 49  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C)c1cc2c(nccc2C(O)C2C3CC(C(C2)CC3)C=C)cc1\
\
>  <name>\
quinidine\
\
>  <logBB>\
0.1\
\
$$$$\
\
  MOE2010           3D\
\
 48 51  0  0  1  0  0  0  0  0999 V2000\
   -0.3540   -0.1410    0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2910   -0.4610    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0940    0.9210    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3640   -0.6830    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6780   -0.2830    0.2120 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1890   -1.5500    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4820   -1.6460   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9550   -0.7240   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1650   -2.8840   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4850   -3.0440   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0260   -4.3360   -1.0470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0250   -4.5180   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2680   -5.4010   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6560   -6.4140   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0230   -5.2790   -0.1100 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4860   -4.0510   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2010   -3.9380    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6860   -4.8410    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5470   -2.7080    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5440   -2.6980    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3690   -1.9020   -1.4630 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -7.2080   -2.3170   -2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9230   -1.0040   -0.3210 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.0680   -0.7140    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9490   -1.7150    0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4690   -2.0260    1.5190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3370   -2.6250    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1210   -0.7560    0.8700 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -9.8150   -1.1970    1.5940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8270   -0.5280   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.6640    0.1690   -0.3540 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2450   -1.4710   -0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8180    0.0340   -1.4910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1990    0.9730   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7290   -0.6440   -2.3480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4850    0.2720   -0.8830 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -7.6660    1.2110    0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6830    1.4790    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0840    2.1540   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6050    0.6260    1.3490 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -9.4740    1.2950    1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9330    0.5570    2.6990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0090   -0.0130    2.7780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4000    1.1610    3.7990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8720    1.0780    4.7440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3140    1.7470    3.7860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6590   -1.0760   -2.3930 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1150   -0.2090   -2.3290 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 19  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 16  1  0  0  0  0\
 10 11  2  0  0  0  0\
 10 21  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 16 17  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 47  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 36  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 40  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 42 43  1  0  0  0  0\
 42 44  2  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  1  0  0  0  0\
 47 48  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C)c1cc2c(nccc2C(O)C2N3CC(C(C2)CC3)C=C)cc1\
\
>  <name>\
Quinidine\
\
>  <CAS NO>\
56-54-2\
\
>  <logBB>\
-0.46\
\
$$$$\
\
  MOE2010           3D\
\
 44 45  0  0  1  0  0  0  0  0999 V2000\
   -2.1710   -0.1120   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0740   -0.6040   -1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3330   -0.3690   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3060    0.9710   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8900   -0.4750    0.4250 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9660    0.0200    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9340   -0.4300    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0580    1.1090    1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7430   -0.1910    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7400   -1.9350    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6740   -2.1580    1.6690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6320   -2.4570    0.2290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4660   -2.5070   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4640   -2.3650   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3950   -1.9330    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2910   -3.9260    0.2690 N   0  0  3  0  0  0  0  0  0  0  0  0\
    0.6680   -4.2630    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4160   -5.1850    1.8620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6320   -3.4870    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0810   -4.3570    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9920   -3.3070    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6910   -2.4080    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2980   -3.3930    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9630   -2.5540    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7150   -4.5310   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9590   -4.7420   -0.7460 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8970   -3.6800   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1290   -3.4820    0.4320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8230   -3.9920   -1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5410   -2.7750   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8110   -5.5790   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1220   -6.4700   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.8220   -6.3240   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9920   -4.9510   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -3.1820   -5.5950   -2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3820   -7.0620   -1.5390 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -1.3750   -8.2050   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8540   -6.2150    0.1240 N   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
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 16 17  1  0  0  0  0\
 16 35  1  0  0  0  0\
 17 18  1  0  0  0  0\
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 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 33  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 31  2  0  0  0  0\
 26 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 44  2  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  2  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  2  0  0  0  0\
 42 43  1  0  0  0  0\
 42 44  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C)c1ccc(cc1)CN(CCN(C)C)c1ncccc1\
\
>  <name>\
Mepyramine\
\
>  <CAS NO>\
91-84-9\
\
>  <logBB>\
0.4933\
\
$$$$\
\
  MOE2010           3D\
\
 53 55  0  0  0  0  0  0  0  0999 V2000\
   -0.8200   -0.5860   -0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0700   -1.6340   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5840   -0.4800   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0730   -0.3190   -0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9670    0.2990   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4210    0.3200    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9570   -0.2990    1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4900    1.1500    1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8610    1.1700    2.1840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0790    1.9400    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2710    2.8120    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2180    3.7000   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1780    3.1830    1.5000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6140    2.1550    0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8670    0.8960   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0990    0.1690   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1410    0.4300   -0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2810   -0.5270   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2030    1.2400    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4100    0.6250   -0.0790 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4540   -0.3400   -0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.6700    1.3010    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.6920    1.6880    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.7660    2.1510   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.8310    0.3330   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.8020   -0.0650   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.7220   -0.5250    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.1750    1.0180    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.1980    1.4210    1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.2830    1.8690   -0.4850 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.3370    0.0390    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.2040   -0.8060    0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.3000   -0.3540   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.7130    0.6280    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.8460   -0.1950    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.6240   -1.5100   -0.1780 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -18.7590   -2.3610   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -19.2830   -2.4090    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -19.4330   -2.0480   -1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -18.4060   -3.3690   -0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -19.0970    0.3840    0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -20.0160   -0.1880    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -19.1880    1.7400    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -20.1510    2.2100    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -18.0190    2.4730    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -18.0370    3.5330    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.7900    1.9520    0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0760    2.4770    0.4590 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8140    3.0190    0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6300    4.1820    0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5560    1.8500   -1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9710    2.4290   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5220    1.0510   -1.4580 N   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 53  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 51  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 49  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 48  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 47  2  0  0  0  0\
 35 36  1  0  0  0  0\
 35 41  2  0  0  0  0\
 36 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  2  0  0  0  0\
 45 46  1  0  0  0  0\
 45 47  1  0  0  0  0\
 48 49  1  0  0  0  0\
 49 50  2  0  0  0  0\
 51 52  1  0  0  0  0\
 51 53  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C)c1cccnc1CCCCNC1=NC(=O)C(=CN1)Cc1ccc(nc1)C\
\
>  <name>\
Icotidine\
\
>  <CAS NO>\
71351-79-6\
\
>  <logBB>\
-2\
\
$$$$\
\
  MOE2010           3D\
\
 53 55  0  0  0  0  0  0  0  0999 V2000\
    0.9500   -0.0450   -1.4570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2860   -0.1660   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6590    0.8190   -2.0630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8500   -0.9380   -2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3080    0.0500   -1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6510    1.1090   -0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7760    2.1000    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7230    2.1010   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2520    3.1270    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5890    3.9070    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5930    3.1290    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0110    3.9090    1.9690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4710    2.1900    0.9300 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9960    1.1900    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9730    0.1290   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9780    0.1290   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6000   -0.8480    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4120    0.2990    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8110    1.2650   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4290    0.3020    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3060   -0.8300   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9070   -1.7980   -0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2930   -0.8370   -1.4470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7430   -0.6760    0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1500    0.2810   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7580   -0.6740    1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5620   -1.7600   -0.3500 N   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1180   -2.4640   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8930   -1.9660   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.5830   -1.0670    0.6380 N   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1090   -0.2700    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4770   -3.0030   -0.6560 N   0  0  0  0  0  0  0  0  0  0  0  0\
   12.8140   -3.1700   -0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.2380   -4.0500   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5900   -2.3620    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.0560   -2.5160    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.2400   -2.3350    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.6090   -1.7370    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.6560   -3.8570    0.2740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.6090   -4.9100    1.1840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.1670   -4.7840    2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.1360   -6.1400    0.8080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.1120   -6.9800    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.6890   -6.2890   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.1020   -7.2430   -0.7680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.6960   -5.1930   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.2770   -5.3200   -2.6920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   18.3310   -5.6120   -2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.7270   -6.0710   -3.2670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   17.2180   -4.3680   -3.2290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.1860   -3.9880   -0.9680 N   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9160   -1.1820    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5170   -0.3670    1.6100 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 14  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 32  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 52  1  0  0  0  0\
 32 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  2  0  0  0  0\
 35 36  1  0  0  0  0\
 35 52  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 36 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 51  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  2  0  0  0  0\
 42 43  1  0  0  0  0\
 42 44  1  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  2  0  0  0  0\
 46 47  1  0  0  0  0\
 46 51  1  0  0  0  0\
 47 48  1  0  0  0  0\
 47 49  1  0  0  0  0\
 47 50  1  0  0  0  0\
 52 53  2  0  0  0  0\
M  END\
>  <SMILES>\
O(C)c1cccnc1CCCCNC=1NC(=O)C(=CN=1)Cc1nc(ccc1)C\
\
>  <name>\
SKF 93319\
\
>  <CAS NO>\
71351-65-0\
\
>  <logBB>\
-1.3\
\
$$$$\
\
  MOE2010           3D\
\
 11 10  0  0  0  0  0  0  0  0999 V2000\
   -0.2390    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1810   -1.0130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6880    0.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4190    0.6930    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5030    1.7700    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6030    0.0010    0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7850    0.6950    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6980    1.7730    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9670    0.0750    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8920    0.6400    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0270   -1.0080    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
M  END\
>  <SMILES>\
O(C=C)C=C\
\
>  <name>\
Divinyl ether\
\
>  <CAS NO>\
109-93-3\
\
>  <logBB>\
0.12\
\
$$$$\
\
  MOE2010           3D\
\
 45 46  0  0  1  0  0  0  0  0999 V2000\
   -1.4310    1.0260   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4900    0.8950   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3920    1.2780   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0500    1.8900   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8840   -0.2460    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7710    0.0090    1.5700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7540    0.3140    1.8410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4500    0.8070    1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0040   -0.8880    2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2810   -0.4870   -0.3580 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.8340    0.3420   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9300   -1.6660    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0330   -1.5650    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3480   -2.5670    0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3220   -1.8180   -0.4020 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.9560   -0.9580   -0.1540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0030   -3.1220    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5520   -3.9640   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8910   -3.2520    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3980   -3.0440   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1980   -4.0820    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7230   -5.2990    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6620   -5.4960    0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6110   -6.3200    0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2270   -7.2630    1.3470 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.9830   -6.1360    0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.6610   -6.9400    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4660   -4.9210    0.3370 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.8480   -4.7500    0.1890 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.4670   -5.5420    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.5860   -3.8880   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.1630   -2.6440   -0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2050   -2.7980   -1.7330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.5260   -1.7740   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.5550   -2.3420   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.4950   -1.9870    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.0200   -1.5520   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.4530   -3.5580   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.6680   -3.4780   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1410   -1.8090   -1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3870   -1.1970   -1.9670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9550   -1.4000   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1540   -2.3120    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0620   -1.6380   -1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0950   -1.1380   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  5 42  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 40  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 31  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 31  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 38  1  0  0  0  0\
 31 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 32 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
 38 39  2  0  0  0  0\
 40 41  1  0  0  0  0\
 42 43  1  0  0  0  0\
 42 44  1  0  0  0  0\
 42 45  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CC(O)CNC(C)(C)C)c1c2CCC(=O)Nc2ccc1\
\
>  <name>\
carteolol\
\
>  <CAS NO>\
51781-06-7\
\
>  <logBB>\
-0.4\
\
$$$$\
\
  MOE2010           3D\
\
 38 39  0  0  1  0  0  0  0  0999 V2000\
   -0.5100   -0.2010   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7360   -0.8500   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4100   -0.8330    0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4620    0.2670   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5950    0.8620   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6320    1.4570   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8730    0.1670    0.0650 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -2.8790   -0.2820    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0350    1.0650   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0660    1.7880    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9780    1.6110   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3130    0.2070   -0.0360 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.4230   -0.3110    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5590    1.0490   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5750    1.3220   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5460    1.9470    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7250    0.2760   -0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9470    0.8680   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1450    2.1690   -0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3080    2.8050   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4290    2.6950   -0.8640 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5470    3.7070   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.5650    1.9500   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.5600    2.3630   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3650    0.6550   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0930    0.1020    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2890   -1.2170    0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.5110   -1.9280    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.6430   -1.4320    0.7450 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.2030   -2.2920    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.2830   -0.2950    0.3300 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.2850   -0.1670    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1610   -0.8070   -1.0420 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2020   -1.0190   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2380    1.7740    1.0450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2480    2.2200    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2180    1.2200    1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9520    2.5970    1.1470 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 35  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 33  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 26  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 31  1  0  0  0  0\
 26 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 33 34  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CC(O)CNC(C)C)c1c2c([nH]cc2)ccc1\
\
>  <name>\
Pindolol\
\
>  <CAS NO>\
13523-86-9\
\
>  <logBB>\
-0.135\
\
$$$$\
\
  MOE2010           3D\
\
 40 41  0  0  1  0  0  0  0  0999 V2000\
   -0.5120    0.2270   -0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4650   -0.2120   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4070    0.8180    0.5850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7670    0.9100   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5720   -0.8660   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6140   -1.4190   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1740   -1.8210    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8660   -2.6660    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1550   -1.3110    1.9170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1760   -2.2340    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8610   -0.2060    0.0670 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -2.8490    0.2230    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0040   -1.1300   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0070   -1.8540    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9470   -1.6730   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2960   -0.2990   -0.0040 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.4050    0.2180    0.9570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5280   -1.1670   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5390   -1.4670   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5030   -2.0470    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7000   -0.3990    0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9250   -0.9800   -0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1000   -2.3110   -0.6090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2600   -2.9800   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.3810   -2.8240   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5080   -3.8590   -1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.4990   -2.0140   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.4880   -2.4380   -0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3530   -0.6760   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.4810    0.1400   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.4820   -0.2580   -0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -9.9480    1.2080    0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9670    1.6520    0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0550   -0.1440   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1810    0.7160   -1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2280    0.9520   -1.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
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 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 39  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 38  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 38  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  2  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 39 40  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CC(O)CNC(C)C)c1c2c(ccc1)cccc2\
\
>  <name>\
Propranolol\
\
>  <CAS NO>\
525-66-6\
\
>  <logBB>\
0.64\
\
$$$$\
\
  MOE2010           3D\
\
 37 37  0  0  1  0  0  0  0  0999 V2000\
   -0.5070    0.2730   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4470    0.8990    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4810   -0.1700   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7260    0.9240   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5700   -0.8180    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5680   -1.4060   -0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8710   -0.1560    0.2810 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -2.9090    0.2870    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0050   -1.0840    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9040   -1.6320   -0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0440   -1.8030    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -5.4550    0.2640    1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0\
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  -11.3270   -0.7510   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  -10.4800   -3.8540   -1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0710   -2.3110   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2260   -2.9460   -0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -1.2210   -1.7310    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.2160   -2.1510    1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 34  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 32  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 30  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 26  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 32 33  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CC(O)CNC(C)C)c1cc(ccc1)C\
\
>  <name>\
Toliprolol\
\
>  <CAS NO>\
2933-94-0\
\
>  <logBB>\
0.28\
\
$$$$\
\
  MOE2010           3D\
\
 41 41  0  0  1  0  0  0  0  0999 V2000\
   -0.8560    0.0350    0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0030   -0.4760    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6890   -0.7280   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0570    0.6350    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0560    0.9220   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1570    1.6630    0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8100    1.6450   -1.4330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8740    2.2140   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7380    0.9400   -2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6120    2.3560   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2510    0.0670   -0.1420 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.1830   -0.5570   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5010    0.8330   -0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4790    1.7090    0.4100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6190    1.1820   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7000   -0.0480    0.1390 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.6240   -0.3620    1.1870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0230    0.6970   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  -13.4450    1.8100    0.6320 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.0400    1.1770    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.4820    2.8220    1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.1000    1.8320   -0.7320 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.1500    2.8360   -1.4360 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.6390    0.6420   -1.1370 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.1030    0.6030   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.5870   -0.2050   -0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6910   -1.2380   -0.6610 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9080   -1.7370   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 11  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 40  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 30  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  2  0  0  0  0\
 27 32  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 32 35  1  0  0  0  0\
 35 36  2  0  0  0  0\
 35 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 40 41  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CC(O)CNC(C)C)c1ccc(cc1)CC(=O)N\
\
>  <name>\
Atenolol\
\
>  <CAS NO>\
29122-68-7\
\
>  <logBB>\
-0.9963\
\
$$$$\
\
  MOE2010           3D\
\
 15 14  0  0  0  0  0  0  0  0999 V2000\
   -0.0350    0.1230   -0.1130 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1980    0.9360    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2310    1.6770   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1720    1.4540    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4200    0.0420   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3380    0.6270    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4510   -0.4920   -1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3910   -0.7170    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1590    0.8990   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2170    1.4320    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1590    1.6270   -0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3450   -0.0340   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2870   -0.5930   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3530   -0.7720    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2860    0.5240   -0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  9  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CC)CC\
\
>  <name>\
Diethyl ether\
\
>  <CAS NO>\
60-29-7\
\
>  <logBB>\
-0.0033\
\
$$$$\
\
  MOE2010           3D\
\
 23 23  0  0  0  0  0  0  0  0999 V2000\
   -0.1680   -0.2860   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0510   -0.8740   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1630   -0.8810    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4130    0.6400   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6540    0.0090   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9600    0.5890   -0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8460    0.5790    0.8170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3470   -1.2360   -0.0550 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7150   -1.2080   -0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4850   -0.0470    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0300    0.9310    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -6.4690    0.7950    0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -5.7770   -2.5070   -0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -4.3750   -2.4400   -0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6090   -3.6970   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -4.6410   -4.6150    1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4620   -5.5940    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7500   -3.8280   -1.2560 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
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  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 18  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 23  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CC)c1ccccc1C(=O)N\
\
>  <name>\
ethenzamide\
\
>  <CAS NO>\
938-73-8\
\
>  <logBB>\
-0.046\
\
$$$$\
\
  MOE2010           3D\
\
 47 48  0  0  0  0  0  0  0  0999 V2000\
    1.6580    1.6480    2.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4630    1.9910    3.0230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7510    1.1390    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8260    0.6710    1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5610   -0.2280    2.5580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6890    1.1250    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2150    0.2830    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4020   -0.2960    0.1040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0870   -0.3770    0.6250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5260    1.4740   -0.2480 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3700    2.3830   -0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   10.3710    0.5210   -1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   10.4670    1.8140    1.2230 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   12.7430    0.9670   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3300    0.1510    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.1530    2.0350    1.0690 N   0  0  0  0  0  0  0  0  0  0  0  0\
   12.7300    2.8480    1.5040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.5030    1.9340    1.2610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.1090    2.7880    1.9070 O   0  0  0  0  0  0  0  0  0  0  0  0\
   15.2040    0.7510    0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.7510   -0.1800    1.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   16.2570    0.7580    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0\
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 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 28  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 30  1  0  0  0  0\
 28 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 42 43  2  0  0  0  0\
 42 44  1  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  1  0  0  0  0\
 44 47  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CCCNC(=O)C)c1cc(ccc1)CN1CCCCC1\
\
>  <name>\
BBCPD20\
\
>  <CAS NO>\
78273-74-2\
\
>  <logBB>\
-0.46\
\
$$$$\
\
  MOE2010           3D\
\
 54 56  0  0  0  0  0  0  0  0999 V2000\
   -1.1590    0.9520    2.3460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2300    1.1200    2.8850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4640   -0.3210    1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7730   -1.1440    2.0280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6550   -0.5370    1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8840   -1.5310    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5500    0.5210    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8020    0.2460    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8980    1.0180    0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8440    1.6740    1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1550    0.8820   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6470   -0.0200    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9450    0.7250   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0400    2.1030    0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2570    2.2490    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5110    3.0120   -0.2800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3460    1.9780   -0.7410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1260    1.8860   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8970    1.0960   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.1110    3.1590   -0.4970 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3160    3.2660   -1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.0040    4.4590   -0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.5530    5.1950   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.2530    4.7120   -1.4750 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.9790    6.0140   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.3900    6.6530   -0.5400 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.0190    6.5400   -2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.3450    5.8340   -0.6850 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.0750    7.1120   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.5680    7.8750   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.1040    7.4810   -1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.5170    6.9500   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -18.0650    6.2980   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -18.0220    7.9230   -0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.5700    6.3610    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.1760    7.0900    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -18.6080    6.1570    1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.7470    5.0810    1.2170 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.7040    4.7260    2.2530 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.2400    4.2960    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.3280    5.3010    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.8130    4.3330    0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.7860    5.9780    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.8040    3.7470   -2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.7720    3.9220   -2.7950 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.1240    2.5550   -2.5790 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.5620    1.8110   -3.2390 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.8820    2.3130   -1.9850 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3880    1.3730   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8230   -0.6440   -0.6330 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2330    1.8020    1.4340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8830    2.6520    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0390    2.0120    2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7910    3.0060    2.4910 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 53  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 51  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 50  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 48  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 44  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 41  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 32 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 38 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  2  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 48 49  1  0  0  0  0\
 51 52  1  0  0  0  0\
 51 53  1  0  0  0  0\
 53 54  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CCCNC(=O)c1ccccc1)c1cc(ccc1)CN1CCCCC1\
\
>  <name>\
BBcpd21\
\
>  <CAS NO>\
112598-52-4\
\
>  <logBB>\
-0.24\
\
$$$$\
\
  MOE2010           3D\
\
 51 53  0  0  1  0  0  0  0  0999 V2000\
    0.4720    0.1900    0.5310 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6030   -0.6920    0.8760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7970   -1.4020    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3480   -1.2960    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8690    0.0570    1.2380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8600    1.0270    2.2500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9320    1.2640    2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0330    1.6990    2.5940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0120    2.4540    3.3760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2310    1.4070    1.9380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1200    1.9530    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2620    0.4390    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3650    0.0560    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6040    0.6880    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5310    1.7680    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8610    0.4930    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6820    0.0980   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7210   -0.9900   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4000    0.2490   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.0480    0.7190   -0.0840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3220    0.5420    0.9630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9960    1.8020   -0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0380    0.1360   -0.9580 N   0  0  3  0  0  0  0  0  0  0  0  0\
   10.7820   -0.5740   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3720    0.4530   -0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9540    1.4020   -0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3640    1.9470    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.3220    1.6590   -0.2420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.7850    2.3970    0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.0820    0.9640   -1.1700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.1470    1.1390   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.4330    0.0390   -1.9640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.9740   -0.5370   -2.7090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.1090   -0.2270   -1.8900 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0810   -0.2300    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1160   -0.9840   -0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7790   -0.5850    0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9440   -1.0630    1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7230   -1.3840   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9830    0.3120    0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8920   -0.2970    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1240    1.0180    1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7970    1.0850   -1.0920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8290    0.3900   -1.9400 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6180    1.7970   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4620    1.8190   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4940    2.6310   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2920    2.2830   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6940    0.8730   -0.7550 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    0.8160    0.1440   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1 37  1  0  0  0  0\
  1 49  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 35  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 35  1  0  0  0  0\
 13 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 34  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 35 36  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 46  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 46 49  1  0  0  0  0\
 49 50  1  0  0  0  0\
 49 51  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CCCNc1ncccc1)c1cc(ccc1)CN1CCCCC1\
\
>  <name>\
BBCPD23\
\
>  <CAS NO>\
104076-40-6\
\
>  <logBB>\
0.69\
\
$$$$\
\
  MOE2010           3D\
\
 41 42  0  0  0  0  0  0  0  0999 V2000\
    1.0840   -1.4360    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6640   -1.7840    2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3160   -0.8260    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3230   -0.5870    1.5460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0430    0.3190    2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0230   -1.1430    2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0160   -0.2040    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3680    0.4710   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9210    0.3570    0.4960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3590   -1.3980   -0.5550 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1510   -2.1780   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4260   -3.0780   -1.4320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4630   -1.5970   -1.4960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4300   -2.6250    0.4040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5150   -3.1680    0.1400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0670   -3.3240    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0590   -1.0360   -1.8020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4660   -0.3150   -2.3820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1660   -1.9240   -2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4600   -0.5110   -1.5760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4220   -1.3070   -0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1500   -2.3020   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7250   -0.8430   -0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5500   -1.7280   -0.0880 O   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8860   -1.3000    0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4020   -1.0810   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8770   -0.4080    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.6070   -2.4320    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.0690   -2.6950    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.5750   -3.3450    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0460   -2.0700    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0910   -1.1970    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.6090   -1.8570    0.3010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.6600   -3.1670    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5780   -2.9080    2.0690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0720    0.4340   -1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0700    0.8370   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1240    1.2350   -1.8100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4010    2.2290   -2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8260    0.7670   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1040    1.4070   -2.5180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 14  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 17  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 40  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 36  1  0  0  0  0\
 24 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  2  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CCCO)c1cc(ccc1)CN1CCCCC1\
\
>  <name>\
BBcpd22\
\
>  <CAS NO>\
87078-26-0\
\
>  <logBB>\
-0.02\
\
$$$$\
\
  MOE2010           3D\
\
 57 59  0  0  0  0  0  0  0  0999 V2000\
    0.8350    0.1280   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1820    0.5190   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4650    0.6070   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8020   -0.9450   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3470    0.4030   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6880   -0.0950    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2290    1.4710   -0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7870   -0.0550   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8650    0.7740    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6760    2.2380   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5240    2.8020   -1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5290    2.1720   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3640    4.1810   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2440    4.6140   -2.5020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3600    5.0040   -0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2360    6.0780   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5170    4.4510    0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5160    5.0930    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6760    3.0720    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7990    2.6530    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2320    0.2460    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2100    0.3170   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9690    0.7390   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5070   -0.1520   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2280   -0.0770   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8430   -0.6950    0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8710   -0.7640    1.8060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1250   -1.1850    2.7750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5760   -0.2910    1.5770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8400   -0.3480    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0700   -1.1860    1.1610 O   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1190   -1.0890    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8470   -1.6540   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2860   -0.0360   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.3870   -1.6990    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6540   -1.1510    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1240   -2.7130    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.5260   -1.7700   -0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0\
   13.5900   -2.6000    0.4470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.9750   -2.1880    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.2260   -3.6160    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.4250   -2.6970   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.0570   -0.4430   -0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.9180   -0.5260   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3170    0.1620   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.3740    0.1020    0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9170   -1.5290    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4090   -2.1840    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9240   -1.6200    2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5270   -3.5700    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1300   -4.0690    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1530   -4.3110    0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2450   -5.3890    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6610   -3.6690   -0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1570   -4.2450   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5410   -2.2850   -0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9430   -1.7980   -1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  2  0  0  0  0\
  8 47  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 21  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 19  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 29  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  2  0  0  0  0\
 26 31  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 31 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 32 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 43  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 39 42  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 46  1  0  0  0  0\
 47 48  1  0  0  0  0\
 47 56  2  0  0  0  0\
 48 49  1  0  0  0  0\
 48 50  2  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
 52 53  1  0  0  0  0\
 52 54  2  0  0  0  0\
 54 55  1  0  0  0  0\
 54 56  1  0  0  0  0\
 56 57  1  0  0  0  0\
M  END\
>  <SMILES>\
O(CCN(C)C)c1ccc(cc1)\\C(=C(\\CC)/c1ccccc1)\\c1ccccc1\
\
>  <name>\
tamoxifen\
\
>  <CAS NO>\
10540-29-1\
\
>  <logBB>\
0.924\
\
$$$$\
\
  MOE2010           3D\
\
 41 43  0  0  1  0  0  0  0  0999 V2000\
   -1.1090    1.0500   -0.6700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0300    0.4580   -0.6620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7930    1.1580   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3610    0.5080   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4010    2.3130   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3760    3.2170   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6830    4.4560    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9400    4.7320    1.0480 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8270    5.0890   -0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4430    4.8150   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1880    4.4080    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2320    3.8080    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3890    3.7340   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2270    5.5260    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1560    5.2370   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4700    5.7850    1.2500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5450    6.7010   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0050    7.6580   -0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5800    6.5850   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1160    6.5910    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0300    6.9760    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4170    7.1590   -0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2930    5.4440    0.7340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0060    6.3690    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6010    5.2430    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6640    6.3050    0.4530 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.1370    6.1270    1.4300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1650    7.7530    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7940    8.0940    1.3930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4000    7.9270   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3240    8.5120    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4440    9.5080    0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2990    7.7380   -0.5360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7790    6.3260   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3990    6.1500   -1.6240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5750    5.6130   -0.3810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3680    8.1380   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9060    3.9970   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9160    3.7740   -0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9320    2.9980   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2360    2.0570   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 40  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7 23  2  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 20  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 38  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 34  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 37  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
M  END\
>  <SMILES>\
O(c1cc(ccc1OC)C1CC(=O)NC1)C1CCCC1\
\
>  <name>\
rolipram\
\
>  <CAS NO>\
61413-54-5\
\
>  <logBB>\
0.61\
\
$$$$\
\
  MOE2010           3D\
\
 28 29  0  0  1  0  0  0  0  0999 V2000\
    1.0410    0.0640   -0.8680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8880    0.7520   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3400    0.4910   -0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5470    0.0190   -1.8450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4740   -1.2990   -0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7450   -1.6420   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5450   -0.9160   -0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1170   -2.9130    0.2060 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1790   -3.9290    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8750   -3.5710    0.1100 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1820   -4.2950    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4260   -2.3350   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7620   -2.1010   -0.4730 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4510   -5.0830    0.6850 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5120   -3.2490    0.4650 C   0  0  3  0  0  0  0  0  0  0  0  0\
    4.5890   -4.0820    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2290   -2.1230    1.0130 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5020   -2.0340    0.3350 C   0  0  3  0  0  0  0  0  0  0  0  0\
    7.2780   -2.4560    0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3510   -2.8840   -0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0790   -2.9470   -1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2150   -3.5770   -0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8680   -4.2970   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8070   -0.5690    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1020   -0.1640   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7120    0.0340    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1320   -0.4290   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2680    0.5180   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 12  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 15  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 14  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 22  1  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 24  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  2  0  0  0  0\
 22 23  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
M  END\
>  <SMILES>\
O1C(C=CC1N1C=C(C)C(=O)NC1=O)CO\
\
>  <name>\
Stavudine\
\
>  <CAS NO>\
3056-17-5\
\
>  <logBB>\
-0.482\
\
$$$$\
\
  MOE2010           3D\
\
 29 31  0  0  1  0  0  0  0  0999 V2000\
   -0.6960   -0.6870   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0770   -1.1470   -0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8110   -1.0380    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9340   -2.1260    0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6160   -0.7420    1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0610   -0.3600   -0.1860 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.2520   -0.6970   -1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9960    1.1570   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4190    1.5780   -0.9880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5640    1.5150    0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4600    1.5140   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8150    1.4750   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6700    2.5170    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0960    0.4170    0.6350 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.2030    0.7230    1.6820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4020    0.0110    0.1600 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7450   -1.1700   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0290   -1.9620   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0210   -1.2080   -0.7790 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5130   -0.0040   -0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5370    0.7660    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6430    2.0080    0.7660 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8510    2.4780    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1080    3.4780    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.9300    1.8140    0.1050 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8410    2.2530    0.0740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8470    0.5390   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8100   -0.0300   -0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2010   -0.7140    0.6110 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6 29  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 29  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 21  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 20 21  2  0  0  0  0\
 20 27  1  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  2  0  0  0  0\
M  END\
>  <SMILES>\
O1C(CCC1n1c2N=CNC(=O)c2nc1)CO\
\
>  <name>\
Didanosine\
\
>  <CAS NO>\
69655-05-6\
\
>  <logBB>\
-1.3\
\
$$$$\
\
  MOE2010           3D\
\
 32 33  0  0  1  0  0  0  0  0999 V2000\
   -0.3970    2.1750   -2.3590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1090    2.2150   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3580    2.9490   -2.5300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0940    1.1960   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0700    2.3820   -1.0430 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3840    2.5920   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0420    2.6200   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9780    2.7750    0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2370    2.7590    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7180    2.8990    2.6390 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8870    2.5480    1.3590 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3330    2.5360    2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2270    2.3450    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9820    2.1390    0.1290 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4200    2.9530    0.4620 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -4.6310    3.6430    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1390    1.6350    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6810    0.8250    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1250    1.3260    1.7440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5240    1.9440    0.1780 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -7.0960    2.5060    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2140    2.8190   -1.0360 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.9920    2.2120   -1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9990    3.5360   -0.7180 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3450    3.7990   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3780    4.6040   -0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3110    3.2840   -1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1450    4.3930   -2.6290 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8700    5.0270   -2.7670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.2340    0.7290   -0.2300 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5930   -0.0310    0.6880 N   0  3  0  0  0  0  0  0  0  0  0  0\
   -7.9180   -0.7250    1.5320 N   0  5  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 13  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 15  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 24  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 30  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 30 31  2  0  0  0  0\
 31 32  2  0  0  0  0\
M  CHG  1  31   1\
M  CHG  1  32  -1\
M  END\
>  <SMILES>\
O1C(CO)C(N=[N+]=[N-])CC1N1C=C(C)C(=O)NC1=O\
\
>  <name>\
Zidovudine\
\
>  <CAS NO>\
30516-87-1\
\
>  <logBB>\
-0.886\
\
$$$$\
\
  MOE2010           3D\
\
 34 35  0  0  1  0  0  0  0  0999 V2000\
    0.9460    0.5540   -1.4150 N   0  5  0  0  0  0  0  0  0  0  0  0\
    1.8980    1.1610   -0.9890 N   0  3  0  0  0  0  0  0  0  0  0  0\
    2.7060    0.6540   -0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8250    2.3630   -0.8240 N   0  0  3  0  0  0  0  0  0  0  0  0\
    1.0350    2.8590   -1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0260    3.1020   -0.4180 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.6300    2.5150    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8940    3.5220   -1.5910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4810    2.6970   -2.0070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2670    3.9250   -2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7290    4.6580   -0.9970 C   0  0  3  0  0  0  0  0  0  0  0  0\
    4.8780    5.4490   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9610    5.2040    0.0920 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7240    4.4680    0.2040 C   0  0  3  0  0  0  0  0  0  0  0  0\
    1.9830    5.0190   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2720    4.3970    1.6610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1160    4.1760    2.3230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4920    3.6430    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7270    5.6550    2.0470 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6040    5.6370    3.0130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0480    4.2060   -0.5460 N   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9940    3.9490   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7750    4.0650   -2.7420 O   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2200    3.5200   -1.0880 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9200    3.3300   -1.7920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5840    3.3180    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6940    2.9050    0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5430    3.6230    1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3480    4.0440    0.7930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5670    4.2880    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9010    3.4460    2.6650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0650    3.6970    3.3260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7430    4.0930    2.9340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1820    2.4070    2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6 14  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 21  1  0  0  0  0\
 13 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 29  1  0  0  0  0\
 22 23  2  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  2  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  2  0  0  0  0\
 28 31  1  0  0  0  0\
 29 30  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
M  CHG  1   1  -1\
M  CHG  1   2   1\
M  END\
>  <SMILES>\
O1C(CO)C(N[NH+]=[N-])CC1N1C=C(C)C(=O)NC1=O\
\
>  <name>\
Zidovudine2\
\
>  <logBB>\
-0.72\
\
$$$$\
\
  MOE2010           3D\
\
 32 33  0  0  1  0  0  0  0  0999 V2000\
    0.1190    0.6750    0.7940 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3000   -0.1260    1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8210    1.2410    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6780    0.2060   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9430    1.5730    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2520    1.4130    0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6020    0.5860    1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2180    2.2590   -0.0350 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8760    3.3680   -0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5270    3.5230   -1.0390 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2630    4.3170   -1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5200    2.7090   -0.5970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6560    2.9000   -0.8860 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6660    4.1730   -1.2960 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6220    1.9600    0.2330 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -4.6800    1.0920    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4620    1.6710   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3520    0.6340   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1760    2.3060   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8580    2.0600   -0.5500 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -7.4890    2.3540   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5380    3.2910    0.3210 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.3760    4.1610   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2570    3.0320    0.9460 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5920    3.6420    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5250    2.9720    2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5980    3.5950    0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4000    4.9740    1.8520 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0550    5.1210    2.5550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4890    0.9640    0.2010 N   0  5  0  0  0  0  0  0  0  0  0  0\
   -7.7830   -0.0760   -0.3350 N   0  3  0  0  0  0  0  0  0  0  0  0\
   -8.0300   -1.0200   -0.8140 N   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 12  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 15  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 14  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 24  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 30  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 31 32  3  0  0  0  0\
M  CHG  1  30  -1\
M  CHG  1  31   1\
M  END\
>  <SMILES>\
O1C(CO)C([N-][N+]#N)CC1N1C=C(C)C(=O)NC1=O\
\
>  <name>\
Zidovudine\
\
>  <logBB>\
-0.72\
\
$$$$\
\
  MOE2010           3D\
\
 31 34  0  0  1  0  0  0  0  0999 V2000\
    0.2780    0.5310   -0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7510    0.7330   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7890   -0.7500   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1660   -1.5690   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1170   -0.9850   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4600   -2.0090   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9880    0.0480   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4310    1.3330    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0880    1.5510   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6580    2.5460   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0840    2.4530    0.8460 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.6270    2.7010    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5290    2.7580    0.7450 C   0  0  3  0  0  0  0  0  0  0  0  0\
    4.9700    3.1960    1.6380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5530    3.5650    0.0650 O   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4720    1.9760   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5470    2.7040   -0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5530    3.7900   -0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6220    2.0820   -1.2980 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4340    2.6720   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6610    0.7020   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5040    0.1930   -1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6020   -0.0360   -0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6830   -1.1150   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4610    0.5720   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3750   -0.2960    0.1740 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6830   -1.5440    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8400   -1.7480    1.9240 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8140   -2.5600   -0.1880 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6960   -2.4030   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0370   -3.4880    0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  9  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 26  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 11  1  0  0  0  0\
  9 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 15  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 25  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 27 28  2  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
M  END\
>  <SMILES>\
O1C2C1c1c(N(c3c2cccc3)C(=O)N)cccc1\
\
>  <name>\
carbamazepine-10,11-epoxide\
\
>  <CAS NO>\
36507-30-9\
\
>  <logBB>\
-0.35\
\
$$$$\
\
  MOE2010           3D\
\
 40 44  0  0  1  0  0  0  0  0999 V2000\
   -1.1810   -0.8680    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2190   -1.3170    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1570   -1.6980   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2460   -0.3050   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3510   -0.0220   -0.1580 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -2.3820    0.4780   -1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4090   -0.3630   -2.2370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4640    1.0370   -1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6050    1.3700   -1.8140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3790    1.9470   -2.7200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4640    0.7330   -2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9300    2.3320   -0.6420 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -2.7090    2.4570    0.2720 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.8230    2.7200   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4860    1.0310    0.8860 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.5780    1.0660    1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6750    0.5970    1.8040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5840    1.1260    2.7610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6180   -0.4760    2.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0250    0.9290    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0870    1.7810    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2730    2.3130   -0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4770    1.9110    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4610    0.9950    1.2590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3870    0.6600    1.7180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2380    0.5240    1.7830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2470   -0.1450    2.6410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6420    2.4290   -0.2780 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3850    2.0360    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0560    3.2820   -1.2850 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6310    3.6260   -1.1020 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -4.2600    3.9460   -2.0830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5410    4.8130   -0.0980 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.5440    5.0600    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6380    4.6240    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6550    5.4050    1.8460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8270    3.5730    1.2740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1870    3.5420    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0780    5.9680   -0.8060 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0960    6.7160   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 15  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 21  1  0  0  0  0\
 12 31  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 37  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 26  2  0  0  0  0\
 21 22  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 30  1  0  0  0  0\
 23 24  2  0  0  0  0\
 23 28  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 28 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 39  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  2  0  0  0  0\
 37 38  1  0  0  0  0\
 39 40  1  0  0  0  0\
M  END\
>  <SMILES>\
O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)C=CC2O\
\
>  <name>\
Morphine\
\
>  <CAS NO>\
57-27-2\
\
>  <logBB>\
-0.3227\
\
$$$$\
\
  MOE2010           3D\
\
 43 47  0  0  1  0  0  0  0  0999 V2000\
   -0.5220   -0.6530   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0950   -1.4550    0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2350    0.2800    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3260   -0.6040   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8830   -0.9750    0.1270 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8210   -0.0680   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5710    1.1150   -0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5620    1.4030   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6290    1.9380   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4050    2.7950   -2.0730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9480    1.6170   -1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1450    0.5200   -0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1400   -0.3570    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6150   -1.5310    0.5670 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0760   -1.3980    0.6170 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.3210   -1.5050    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4660    0.0060    0.1080 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -7.1070    0.8120    1.2620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4070    0.9060    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9740    0.2550    1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5820    2.2100    0.8670 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2280    2.5850    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7290    2.8970    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3280    2.1740   -0.3910 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -7.5440    1.5690   -1.4880 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -8.1480    1.6300   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3020    0.0590   -1.1790 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.7290   -0.3270   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4510   -0.9000   -1.0520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4440   -0.6110   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1880   -2.1380   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9850   -2.8740   -0.5370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7910   -2.5320   -0.1560 C   0  0  3  0  0  0  0  0  0  0  0  0\
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M  END\
>  <SMILES>\
O1C2C34C(C(N(CC3)C)Cc3c4c1c(OC)cc3)C=CC2O\
\
>  <name>\
Codeine\
\
>  <CAS NO>\
76-57-3\
\
>  <logBB>\
0.2933\
\
$$$$\
\
  MOE2010           3D\
\
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M  END\
>  <SMILES>\
O1C=C(C(=O)c2c1cc(O)cc2)c1ccc(O)cc1\
\
>  <name>\
daidzein OK\
\
>  <CAS NO>\
486-66-8\
\
>  <logBB>\
-0.15\
\
$$$$\
\
  MOE2010           3D\
\
  7  7  0  0  0  0  0  0  0  0999 V2000\
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  4  7  1  0  0  0  0\
M  END\
>  <SMILES>\
O1CC1\
\
>  <name>\
Ethylene Oxide\
\
>  <CAS NO>\
75-21-8\
\
>  <logBB>\
0.01\
\
$$$$\
\
  MOE2010           3D\
\
 74 80  0  0  1  0  0  0  0  0999 V2000\
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 40 41  1  0  0  0  0\
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 41 73  1  0  0  0  0\
 41 74  1  0  0  0  0\
M  END\
>  <SMILES>\
O1C[C@H]2[C@@H]([C@H](c3c(cc4OCOc4c3)[C@H]2O[C@@H]2O[C@@H]3[C@H](O[C@@H](OC3)C)[C@H](O)[C@@H]2O)c2cc(OC)c(O)c(OC)c2)C1=O\
\
>  <name>\
Etoposide\
\
>  <CAS NO>\
33419-42-0\
\
>  <logBB>\
-2\
\
$$$$\
\
  MOE2010           3D\
\
 34 35  0  0  1  0  0  0  0  0999 V2000\
    0.0640    1.5560    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0\
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  9 26  1  0  0  0  0\
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 18 31  1  0  0  0  0\
 18 32  1  0  0  0  0\
 18 33  1  0  0  0  0\
 19 34  1  0  0  0  0\
M  CHG  1   8  -1\
M  CHG  1   9   1\
M  END\
>  <SMILES>\
O1[C@@H](CO)[C@@H]([N-][NH+]=N)C[C@H]1N1C=C(C)C(=O)NC1=O\
\
>  <name>\
Zidovudine\
\
>  <logBB>\
-0.72\
\
$$$$\
\
  MOE2010           3D\
\
 40 43  0  0  1  0  0  0  0  0999 V2000\
    0.5410    0.8770   -1.7580 O   0  0  0  0  0  0  0  0  0  0  0  0\
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   -2.6610   -1.6650    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8160   -3.0250   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -2.5840   -2.9970   -1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1540   -3.7420    0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6030   -1.2260    1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4500   -1.8540    1.7850 H   0  0  0  0  0  0  0  0  0  0  0  0\
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 35 36  1  0  0  0  0\
 35 37  2  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
M  END\
>  <SMILES>\
O1c2c(C3CNCCC3(O)c3c1cccc3)cccc2C\
\
>  <name>\
Org32104\
\
>  <CAS NO>\
129234-06-6\
\
>  <logBB>\
0.52\
\
$$$$\
\
  MOE2010           3D\
\
 28 30  0  0  1  0  0  0  0  0999 V2000\
   -0.4590   -0.7830    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5240   -0.5690    0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.1070   -1.9330   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 12  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
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 10 24  2  0  0  0  0\
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 20 21  1  0  0  0  0\
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 22 23  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 28  2  0  0  0  0\
 26 27  1  0  0  0  0\
M  END\
>  <SMILES>\
O1c2c(OC1)cc1N(OC)C=C(C(O)=O)C(=O)c1c2\
\
>  <name>\
miloxacin\
\
>  <CAS NO>\
37065-29-5\
\
>  <logBB>\
-0.921\
\
$$$$\
\
  MOE2010           3D\
\
 10  9  0  0  0  0  0  0  0  0999 V2000\
   -0.0830    0.1990   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4850   -0.6920   -0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.1250    0.2930   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4790    0.1010    0.2410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9250    0.9410    1.0210 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3050   -1.0730   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4330   -1.0350   -1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2900   -1.0360    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8090   -2.0030    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C(C)C\
\
>  <name>\
Propanone\
\
>  <CAS NO>\
67-64-1\
\
>  <logBB>\
-0.1567\
\
$$$$\
\
  MOE2010           3D\
\
 13 12  0  0  0  0  0  0  0  0999 V2000\
    0.0790   -0.1540    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2050   -0.1740    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1720    0.8730    0.1960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7690   -0.7940    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3350   -0.6300   -0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5360   -1.6760    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2200   -0.5810   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5350    0.1980    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3530   -0.2200    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6720    1.5650   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6400    1.9950   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8780    2.2190   -0.0630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6250    1.4850   -1.5180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  2  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C(CC)C\
\
>  <name>\
Butanone\
\
>  <CAS NO>\
78-93-3\
\
>  <logBB>\
-0.11\
\
$$$$\
\
  MOE2010           3D\
\
 16 15  0  0  0  0  0  0  0  0999 V2000\
    0.0830    0.0550   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0670   -0.5780   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1980   -0.5900    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9600    0.7060   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1850    0.8880    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2540    1.5470   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1220    1.5370    0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4280    0.0080    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5010   -0.6250   -0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3660   -0.6380    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7080    0.8180    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9880    0.0270    0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8390    0.7090    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9640   -0.6080    1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1040   -0.5840   -0.6160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7210    2.0480    0.2030 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 16  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C(CCC)C\
\
>  <name>\
2-pentanone\
\
>  <CAS NO>\
107-87-9\
\
>  <logBB>\
-0.01\
\
$$$$\
\
  MOE2010           3D\
\
 53 55  0  0  0  0  0  0  0  0999 V2000\
    0.0440   -0.0440   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5940    0.6910    0.4030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0010    0.3220   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9800   -0.1010    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7110   -1.4100   -0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6760   -1.7580    0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1450   -2.1020   -0.7540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1580   -1.3680   -0.6080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0110   -2.4140   -0.2120 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5360   -3.6040    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0420   -4.0310    1.6440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7910   -3.4520    2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5690   -5.2050    2.2370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9630   -5.5220    3.1990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5930   -5.9670    1.5990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2270   -6.8800    2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0900   -5.5590    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3370   -6.1580   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5610   -4.3840   -0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1820   -4.1060   -1.2060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4610   -2.2440   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5260   -1.6930   -1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2650   -3.5330   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8280   -4.1060   -1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2450   -4.1820    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7240   -3.2060   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7890   -2.6820   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2620   -4.1550   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3350   -2.4060    0.0570 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7680   -2.1940   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8960   -1.5190   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.2140   -3.1540   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5560   -1.6740    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.3830   -2.3230    1.8500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.2180   -0.6740    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0380   -1.6120    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6030   -0.4650    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.9820    0.3970   -0.1110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9700   -0.4150   -0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.4020    0.4790   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.7820   -1.5120    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.8450   -1.4720   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.2280   -2.6600    0.6910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.8600   -3.5150    0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.8620   -2.7110    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4420   -3.6140    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6170   -1.1320    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0560   -0.5500    1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6890   -0.5200   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1460   -1.3620    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0820   -1.8180    1.5730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6380   -0.3930    0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5540   -0.4160   -1.2890 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 53  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 21  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 19  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 50  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 47  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 45  2  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  2  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  2  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 45 46  1  0  0  0  0\
 47 48  1  0  0  0  0\
 47 49  1  0  0  0  0\
 47 50  1  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C(N(C1CCN(CC1)CCc1ccccc1)c1ccccc1)CC\
\
>  <name>\
Fentanyl\
\
>  <CAS NO>\
437-38-7\
\
>  <logBB>\
0.578\
\
$$$$\
\
  MOE2010           3D\
\
 33 36  0  0  1  0  0  0  0  0999 V2000\
   -0.2170    0.0800    0.5340 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2420   -0.8890    0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6500    0.5890    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3730    0.6370    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2970    1.9780   -0.3380 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4910    2.6880   -0.6960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3220    2.1190   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0630    1.1620   -2.1320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4700    2.7730   -2.1280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0910    2.3200   -2.8960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8100    4.0040   -1.5890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7040    4.5210   -1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0110    4.5650   -0.5930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3120    5.5160   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8460    3.9250   -0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1260    4.5280    1.0590 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -2.6570    4.4270    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3440    5.8030    0.8810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2650    6.2290   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3950    6.5430    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6270    4.5090    1.1740 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.2470    4.3970    2.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2410    3.8930    0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4750    4.5080   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7410    5.4410    0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3750    3.9510   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3160    4.4520   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0660    2.7530   -1.7290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7580    2.3140   -2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    0.6160    1.2000   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0650    2.6790   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3930   -0.0530    0.0600 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 33  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 32  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 15  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 21  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 32  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C(N)N1c2c(C3C(C3)c3c1cccc3)cccc2\
\
>  <name>\
CBZ-EPO\
\
>  <CAS NO>\
30481-31-3\
\
>  <logBB>\
-0.34\
\
$$$$\
\
  MOE2010           3D\
\
 30 32  0  0  0  0  0  0  0  0999 V2000\
   -0.1260   -0.2480   -0.6610 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7240   -0.7770   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1300    0.7310   -0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2890   -0.7900   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2440   -2.1480    0.1720 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4620   -2.8600    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4040   -2.2630    1.3090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2010   -1.2930    1.7580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6010   -2.9000    1.6400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3050   -2.4180    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8880   -4.1480    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8200   -4.6480    1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9800   -4.7500    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2340   -5.7200   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7630   -4.1230   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9500   -4.7880   -1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4970   -5.3440   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6160   -4.7820   -1.1750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1250   -5.3360   -1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2610   -4.1180   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0200   -2.8700    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.1600   -2.9250    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.7410   -5.6950   -0.4090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2880   -0.0700   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 30  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 21  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 15  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 28  2  0  0  0  0\
 21 22  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C(N)N1c2c(C=Cc3c1cccc3)cccc2\
\
>  <name>\
Carbamazepine\
\
>  <CAS NO>\
298-46-4\
\
>  <logBB>\
-0.0467\
\
$$$$\
\
  MOE2010           3D\
\
 53 56  0  0  1  0  0  0  0  0999 V2000\
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   -9.4200    3.1470   -2.2190 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8790    4.2390   -1.0810 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  5  8  1  0  0  0  0\
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  8 10  1  0  0  0  0\
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 10 11  1  0  0  0  0\
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 14 15  2  0  0  0  0\
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 18 26  2  0  0  0  0\
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 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 37  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  2  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  2  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 39 42  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 52  2  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  2  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 48 49  1  0  0  0  0\
 48 50  2  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
 52 53  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C(NC(CC)c1ccccc1)c1c2c(nc(-c3ccccc3)c1C)cccc2\
\
>  <name>\
SB-222200\
\
>  <CAS NO>\
174635-69-9\
\
>  <logBB>\
0.3\
\
$$$$\
\
  MOE2010           3D\
\
 39 39  0  0  0  0  0  0  0  0999 V2000\
    0.2220   -0.7900    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5910   -1.4680    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3530    0.2380    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8550   -0.9610    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9230   -1.0480    0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5890   -2.0370   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5710   -0.3330   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3930   -1.0160    0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8760    0.3730    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3020    0.9130    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7780    0.9410   -0.5060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3200    0.3810    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2100    0.9450    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
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  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
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  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
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  8 33  1  0  0  0  0\
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  9 11  1  0  0  0  0\
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 15 23  2  0  0  0  0\
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 16 28  1  0  0  0  0\
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 21 22  1  0  0  0  0\
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 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 33 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 36 39  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C(Nc1c(cccc1C)C)CN(CC)CC\
\
>  <name>\
lidocaine\
\
>  <CAS NO>\
137-58-6\
\
>  <logBB>\
0.34\
\
$$$$\
\
  MOE2010           3D\
\
 51 54  0  0  1  0  0  0  0  0999 V2000\
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   -0.3110   -4.0880    1.5240 C   0  0  1  0  0  0  0  0  0  0  0  0\
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    0.2790   -4.9120    2.5880 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.4050    2.2640   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9180    1.7920    0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0980    2.0010   -0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3660   -0.3620    0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4220    0.0630   -2.2020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3180   -1.4270   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1840    0.0510   -2.2670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4810   -0.1690    1.6510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8420   -2.3640   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3860   -2.5210    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3460   -2.4810    3.8450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4740   -1.0390    3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1590   -5.4720    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1930   -6.1990    4.2150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1340   -5.0200    0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2970   -4.5190    2.3990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9920   -2.4240    1.8000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0660   -2.9790    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0190   -2.2700    2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5730   -2.4030    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1120    0.0220    2.1340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2110   -0.1390    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3590   -0.3660   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6440    4.0180   -1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7740    4.1500    0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.8450    2.3570    0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0870    1.6540   -0.7280 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1 18  1  0  0  0  0\
  1 23  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 19  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 24  1  0  0  0  0\
  3 25  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4 26  1  0  0  0  0\
  5 27  1  0  0  0  0\
  5 28  1  0  0  0  0\
  5 29  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 18  1  0  0  0  0\
  6 30  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 15  1  0  0  0  0\
  7 31  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 16  1  0  0  0  0\
  9 32  1  0  0  0  0\
  9 33  1  0  0  0  0\
  9 34  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 14  1  0  0  0  0\
 11 35  1  0  0  0  0\
 12 13  3  0  0  0  0\
 13 36  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 37  1  0  0  0  0\
 14 38  1  0  0  0  0\
 15 39  1  0  0  0  0\
 15 40  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 41  1  0  0  0  0\
 16 42  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 43  1  0  0  0  0\
 17 44  1  0  0  0  0\
 18 45  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 46  1  0  0  0  0\
 19 47  1  0  0  0  0\
 20 21  2  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 48  1  0  0  0  0\
 22 49  1  0  0  0  0\
 23 50  1  0  0  0  0\
 23 51  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1CC=2C[C@H]([C@H]3[C@@H]4CC[C@](O)(C#C)[C@]4(CC[C@@H]3C=2CC1)C)C\
\
>  <name>\
Tibolone\
\
>  <CAS NO>\
5630-53-5\
\
>  <logBB>\
0.4\
\
$$$$\
\
  MOE2010           3D\
\
 21 22  0  0  1  0  0  0  0  0999 V2000\
    0.2550   -0.0750   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3880    0.7420   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0660    0.3480    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5240   -0.7470   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5050   -0.7820    0.0960 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4280   -2.1730    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6430   -2.8620    0.2440 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8220   -2.1930    0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9600   -2.6270   -0.2520 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7290   -1.4870   -0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7560   -1.5340   -0.7050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1820   -0.3670    0.0600 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8630   -0.7780    0.5810 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.8560   -0.7130    1.6750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6890   -0.0180    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7390    1.1610   -0.2920 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6070   -4.3120    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0560   -4.6180   -0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0700   -4.6880    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6100   -4.7450    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3640   -2.7470    0.5740 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 15  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 21  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7 17  1  0  0  0  0\
  8  9  2  0  0  0  0\
  8 13  1  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  2  0  0  0  0\
 12 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(C)C(=O)N(C2=NC=NC12)C\
\
>  <name>\
Theophylline\
\
>  <CAS NO>\
58-55-9\
\
>  <logBB>\
-0.3083\
\
$$$$\
\
  MOE2010           3D\
\
 24 25  0  0  0  0  0  0  0  0999 V2000\
   -0.4220   -0.0300    0.0080 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6570   -0.0140   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4140   -1.1910   -0.0860 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7890   -1.1100   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4430    0.0870   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7690   -0.2380   -0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8480   -1.6040   -0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7900   -2.1360   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6540   -2.1620   -0.1730 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8830    0.6760   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8070    1.3380   -0.9470 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8440    1.2490    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8180    0.1130   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7760    1.3430    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3720    2.4150    0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3780    1.2070    0.0250 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5780    2.4180    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9740    2.3890    1.0070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9000    2.4460   -0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1870    3.3250    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7620   -2.4890   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0530   -3.0010   -1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0810   -3.0790    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6730   -2.3970   -0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 16  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 21  1  0  0  0  0\
  4  5  2  0  0  0  0\
  4  9  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 14  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 10  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(C)C(=O)N(c2ncn(c12)C)C\
\
>  <name>\
Caffeine\
\
>  <CAS NO>\
58-08-2\
\
>  <logBB>\
-0.0267\
\
$$$$\
\
  MOE2010           3D\
\
 37 37  0  0  1  0  0  0  0  0999 V2000\
   -0.5200    2.6320   -0.7820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6130    2.7990    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2950    1.5720   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3310    3.2180   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7890    3.0390   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9730    4.1070   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6550    2.8880   -2.5880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9430    2.2620   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8870    1.6290   -0.6500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0560    0.8600   -0.1620 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.6300    0.5600   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5570   -0.4430    0.4780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3850   -1.1040    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9510   -0.2600    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9260   -0.9970   -0.2270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9920    1.7410    0.7420 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.2040    2.2740    1.9210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8860    1.5810    2.8860 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8250    3.5840    1.8660 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2280    3.9110    2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1670    4.5160    0.9270 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7080    5.6550    1.0080 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0520    4.1040   -0.0560 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5670    2.8180   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4100    2.5210   -1.0310 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4730    5.1160   -1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0720    5.8640   -0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5890    5.6140   -1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0610    4.7000   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1820    0.9010    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7060    0.4090    0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8190    0.0910    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1660    1.6900    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8500    1.9940    3.1170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4050    1.9980    1.7160 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0790    2.5530    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.7710    1.7090    0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  3  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 16  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 24  1  0  0  0  0\
 16 30  1  0  0  0  0\
 17 18  2  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  2  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 26  1  0  0  0  0\
 24 25  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  2  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(C)C(=O)NC(=O)C1(C(C#CCC)C)CC=C\
\
>  <name>\
Methohexital\
\
>  <CAS NO>\
151-83-7\
\
>  <logBB>\
-0.06\
\
$$$$\
\
  MOE2010           3D\
\
 33 34  0  0  1  0  0  0  0  0999 V2000\
   -0.7700   -1.3830   -2.6280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4510   -0.3990   -2.9920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1010   -2.1370   -3.0610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7700   -1.5670   -3.0420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7980   -1.4520   -1.0850 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.2590   -2.8580   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6460   -3.8720   -1.0830 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4140   -2.9690   -0.0280 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7050   -3.9100    0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2320   -1.9690    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2340   -2.2630    1.0710 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8560   -0.6770    0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7230   -0.3250   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -3.7040    0.4180    0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0670    0.9650   -0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1050    1.1030    1.1570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5600    0.0750    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    3.8050   -1.2940   -0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0890   -1.2440    1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9800   -0.8460    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1750   -2.3380    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8340   -0.8220    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8810   -1.1660    2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7750    0.2740    1.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5810   -1.3860    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2870   -0.8870    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4980   -2.4520    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 13  1  0  0  0  0\
  5 19  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  2  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 15  1  0  0  0  0\
 13 14  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 19 20  2  0  0  0  0\
 19 31  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(C)C(=O)NC(=O)C1(C)C=1CCCCC=1\
\
>  <name>\
Hexobarbital\
\
>  <CAS NO>\
56-29-1\
\
>  <logBB>\
0.091\
\
$$$$\
\
  MOE2010           3D\
\
 21 22  0  0  0  0  0  0  0  0999 V2000\
    0.1980   -0.2070    0.3590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4560    0.1830    1.3460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4380    0.5200   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8680   -0.4470    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9670   -1.4030    0.1230 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4630   -2.6570   -0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5990   -2.8650   -0.1420 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    4.6550   -1.1170    0.1410 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9210   -2.4790   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.5340    0.7820    0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 16  1  0  0  0  0\
 10 11  1  0  0  0  0\
 11 12  2  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 18  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(C)C(=O)Nc2ncn(c12)C\
\
>  <name>\
Paraxanthine\
\
>  <CAS NO>\
611-59-6\
\
>  <logBB>\
0.06\
\
$$$$\
\
  MOE2010           3D\
\
 25 26  0  0  1  0  0  0  0  0999 V2000\
   -0.2760    0.3530   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0420   -0.0660   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6620    0.4280   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5940   -0.3090   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0910    1.6770   -0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8040    2.8200   -0.3460 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.7780    3.1730   -1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2260    2.5460    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5470    1.9830    1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7730    1.7060    2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8060    1.7260    1.7220 N   0  0  0  0  0  0  0  0  0  0  0  0\
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   -5.8050    1.8280    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.3130    1.2670    0.3120 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 24  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6 18  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 16  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 24 25  2  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(C)C(CC1)c1cccnc1\
\
>  <name>\
Cotinine\
\
>  <CAS NO>\
486-56-6\
\
>  <logBB>\
-0.348\
\
$$$$\
\
  MOE2010           3D\
\
 59 62  0  0  0  0  0  0  0  0999 V2000\
   -0.1010    1.5110   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2860    2.1080   -0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4670    3.2820    0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2980    1.2790   -0.5730 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6420    1.8540   -0.6860 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4560    1.6370    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8870    2.1700    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6950    1.9210    1.7420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1260    2.2410    1.5970 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3740    3.6960    1.5220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8720    4.0470    1.3860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.6820    3.3690    2.3960 N   0  0  0  0  0  0  0  0  0  0  0  0\
   11.7410    4.0040    3.0070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.9990    5.2920    2.6960 N   0  0  0  0  0  0  0  0  0  0  0  0\
   13.0460    5.8890    3.2990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.8600    5.2620    4.2050 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   10.3970    1.9610    2.6490 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    0.7480   -0.6290   -0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    4.1610    1.3960   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   10.2300    3.7480    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0\
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 27 28  1  0  0  0  0\
 27 56  1  0  0  0  0\
 27 57  1  0  0  0  0\
 28 58  1  0  0  0  0\
 28 59  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(CCCCN2CCN(CC2)c2ncccn2)C(=O)CC2(C1)CCCC2\
\
>  <name>\
Buspirone\
\
>  <CAS NO>\
36505-84-7\
\
>  <logBB>\
0.48\
\
$$$$\
\
  MOE2010           3D\
\
 43 45  0  0  0  0  0  0  0  0999 V2000\
   -0.2690   -0.1970    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4840   -0.3900    1.1110 H   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
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  5  7  1  0  0  0  0\
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 11 12  1  0  0  0  0\
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 11 14  1  0  0  0  0\
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 14 20  1  0  0  0  0\
 16 17  2  0  0  0  0\
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 18 19  1  0  0  0  0\
 18 33  1  0  0  0  0\
 19 20  1  0  0  0  0\
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 20 21  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 31  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 42  2  0  0  0  0\
 34 35  1  0  0  0  0\
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 36 37  1  0  0  0  0\
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 38 39  1  0  0  0  0\
 38 40  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 42 43  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(N(C(=O)C1CCCC)c1ccccc1)c1ccccc1\
\
>  <name>\
Phenylbutazone\
\
>  <CAS NO>\
50-33-9\
\
>  <logBB>\
-0.52\
\
$$$$\
\
  MOE2010           3D\
\
 26 27  0  0  1  0  0  0  0  0999 V2000\
   -0.0010    1.1370    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2180    1.8220    0.7420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3590    1.3440    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5750    2.0630    0.1520 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7120    3.4460    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.7610    2.5870   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2180    2.4010   -0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.1910    0.1240    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
  1 14  2  0  0  0  0\
  1 15  1  0  0  0  0\
  2  3  2  0  0  0  0\
  2 16  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 10  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 17  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  9 18  1  0  0  0  0\
  9 19  1  0  0  0  0\
  9 20  1  0  0  0  0\
 10 11  1  0  0  0  0\
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 11 22  1  0  0  0  0\
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 12 24  1  0  0  0  0\
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 13 25  1  0  0  0  0\
 14 26  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(N(C)C(=C1)C)c1ccccc1\
\
>  <name>\
Antipyrine\
\
>  <CAS NO>\
60-80-0\
\
>  <logBB>\
-0.118\
\
$$$$\
\
  MOE2010           3D\
\
 34 35  0  0  1  0  0  0  0  0999 V2000\
   -0.0450    1.3640    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8930    2.1510    0.0670 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5130    1.7690   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  7  8  1  0  0  0  0\
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 10 27  1  0  0  0  0\
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 14 15  1  0  0  0  0\
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 15 32  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 33  1  0  0  0  0\
 17 34  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1N(N(C)C(C)=C1N(C)C)c1ccccc1\
\
>  <name>\
Aminopyrine\
\
>  <CAS NO>\
58-15-1\
\
>  <logBB>\
0\
\
$$$$\
\
  MOE2010           3D\
\
 21 22  0  0  0  0  0  0  0  0999 V2000\
   -0.1740   -0.0990   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6840   -0.7750   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.1760    0.5490   -1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.6200   -2.8820   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7420   -2.6400   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4680   -1.4880   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6660   -0.3800   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1780    0.9460   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0\
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 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)N(c2ncn(c12)C)C\
\
>  <name>\
Theobromine\
\
>  <CAS NO>\
83-67-0\
\
>  <logBB>\
-0.2867\
\
$$$$\
\
  MOE2010           3D\
\
 34 34  0  0  1  0  0  0  0  0999 V2000\
    0.0520    0.1800   -0.8030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2660   -0.4500    0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0920   -0.4700   -1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9290    0.8080   -0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1750    1.0460   -0.5600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9890    1.6990    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3230    1.6880   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4230    0.1900   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6290   -0.3970   -1.2090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1760   -0.5160    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6700    1.0070    0.1080 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.3780    1.5270    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9580    0.1530    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6680   -1.0330    1.4190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5430   -1.2130    2.0590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8700   -0.7370    2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3090   -2.3820    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4730   -2.3170    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1650   -2.8170    0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0250   -3.0850    1.5920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9210    1.0490    1.2340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5480    1.8740    2.0660 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.2610    0.8240    1.0530 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8920    1.3100    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8340    0.0280    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0450   -0.1620    0.0580 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9810   -0.5050   -0.8170 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4030   -1.0110   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6150   -0.3960   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9840   -0.7970   -1.8080 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9840    2.1150   -0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1980    2.8780   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9190    2.6330   -0.6820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0640    1.7140   -1.9330 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 31  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 21  1  0  0  0  0\
 13 29  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 21 22  2  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  2  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  2  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(C(CCC)C)CC\
\
>  <name>\
Pentobarbital\
\
>  <CAS NO>\
76-74-4\
\
>  <logBB>\
0.13\
\
$$$$\
\
  MOE2010           3D\
\
 22 22  0  0  0  0  0  0  0  0999 V2000\
    0.0490    0.4280   -0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6370    1.4380   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0680    2.6440    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2400    2.1800    1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8970    1.3500    1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5270    2.9800    1.7600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5170    1.7450    0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9820    2.5820   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2440    1.3810    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3380    0.9390   -0.3620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8760    3.5190    0.9830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2090    3.4410    0.6740 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8190    4.1140    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8030    2.5340   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9890    1.5520   -0.6440 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4360    0.8210   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0010    2.5760   -0.4160 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4890    4.3260    1.8270 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5450    3.5280   -1.0070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3020    3.9510   -1.5620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1480    4.3690   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1420    2.9610   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 15  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 19  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 18  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 17  2  0  0  0  0\
 15 16  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(CC)C\
\
>  <name>\
5-Methyl-5-ethyl barbituric acid\
\
>  <logBB>\
-0.222\
\
$$$$\
\
  MOE2010           3D\
\
 25 25  0  0  0  0  0  0  0  0999 V2000\
    0.6620   -0.8160   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0990   -0.2090   -2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2210   -0.3020   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3180   -1.7530   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6720   -1.1180   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4680   -1.7390   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1710   -1.7530    0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3020    0.1180    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0910   -0.4700    1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4160   -0.7310    1.2770 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9110   -1.2430    1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1450   -0.3520    0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5000    0.4470   -0.7150 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0570    0.8110   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1860    0.8340   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7630    1.6740   -1.4650 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3190   -0.6780    0.0420 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5760   -0.7810    2.5810 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2100    1.0770    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5080    0.5250    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6210    1.4870    0.0480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7550    2.2610    1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4300    2.8750    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2940    1.9350    2.5680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9280    2.9000    2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 15  1  0  0  0  0\
  8 19  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 18  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 17  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(CC)CC\
\
>  <name>\
Barbital\
\
>  <CAS NO>\
57-44-3\
\
>  <logBB>\
-0.137\
\
$$$$\
\
  MOE2010           3D\
\
 34 34  0  0  0  0  0  0  0  0999 V2000\
   -0.0170    1.4750    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4760    1.9150    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2620    1.4820   -1.1990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7030    2.0290   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5640    1.4770   -0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3530    1.6960   -2.5770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6650    1.9640    1.3790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1430    1.6090    1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7210    2.1660   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7720    3.3900   -1.2150 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3080    1.3630   -2.0430 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3380   -0.0010   -2.0590 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.2890    0.3880   -1.2620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7390    1.8370   -2.0950 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.1260    1.5400    2.2360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5680    3.0540    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5200    1.9850    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7470    2.0580    0.7350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3000    0.5260    1.5130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7710    1.8320   -2.8110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7400   -1.6410   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  7  1  0  0  0  0\
  1  9  1  0  0  0  0\
  1 15  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 17  1  0  0  0  0\
  2 18  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 19  1  0  0  0  0\
  3 20  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4 21  1  0  0  0  0\
  5 22  1  0  0  0  0\
  5 23  1  0  0  0  0\
  5 24  1  0  0  0  0\
  6 25  1  0  0  0  0\
  6 26  1  0  0  0  0\
  6 27  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 28  1  0  0  0  0\
  7 29  1  0  0  0  0\
  8 30  1  0  0  0  0\
  8 31  1  0  0  0  0\
  8 32  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 33  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 34  1  0  0  0  0\
 15 16  2  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(CCC(C)C)CC\
\
>  <name>\
Amobarbital\
\
>  <CAS NO>\
57-43-2\
\
>  <logBB>\
0.04\
\
$$$$\
\
  MOE2010           3D\
\
 28 28  0  0  0  0  0  0  0  0999 V2000\
    0.7580    0.8770   -1.8050 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8790    1.6820   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2970    2.4360   -0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7630    1.5880    0.9810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6080    2.0820    1.4750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0280    1.5550    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1500    0.1450    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8850    0.0750   -0.1370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5820   -0.3230    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2750   -0.4480    0.3840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1920    3.7800    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4780    3.8020    0.8000 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7480    4.6110    1.3440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4440    2.8630    0.5760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1110    1.8780   -0.3110 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8520    1.2520   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5530    2.9280    1.0940 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5020    4.7880    0.4070 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4060    2.6620   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1490    3.5470   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3860    1.8290   -2.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8800    2.7760   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1960    1.8950   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4840    2.7650   -1.8040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2590    4.0270   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8300    4.0280    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9400    4.9300   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3470    4.0770   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 15  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 19  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 18  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 17  2  0  0  0  0\
 15 16  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(CCC)CC\
\
>  <name>\
5-Propyl-5-ethyl barbituric acid\
\
>  <logBB>\
0.086\
\
$$$$\
\
  MOE2010           3D\
\
 31 31  0  0  0  0  0  0  0  0999 V2000\
    0.4720   -0.6480   -0.7190 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2470   -1.6160   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2150   -2.8880    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6230   -3.9090   -0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1850   -4.0150   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4740   -3.5200   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9660   -5.3110   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0760   -5.8300    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7090   -5.2990    0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3710   -5.9080   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9690   -3.5080    0.9990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2060   -3.3530    0.4260 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9590   -3.9120    0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5290   -2.4870   -0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5420   -1.6170   -0.9460 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8000   -0.8810   -1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6480   -2.4570   -1.0820 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8510   -4.1800    2.0220 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3570   -2.5560    1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1480   -1.5840    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3210   -3.2750    2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8260   -2.5660    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0890   -3.5370    0.3520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4440   -2.4730    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2320   -1.4530   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9480   -0.4790    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7270   -1.5740   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7340   -1.4600   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0540   -2.4120   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2890   -1.3030    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0050   -0.6590   -1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 15  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 19  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 18  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 17  2  0  0  0  0\
 15 16  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(CCCC)CC\
\
>  <name>\
5-Butyl-5-ethyl barbituric acid\
\
>  <logBB>\
0.188\
\
$$$$\
\
  MOE2010           3D\
\
 34 34  0  0  0  0  0  0  0  0999 V2000\
   -2.2790   -1.8400   -2.1450 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2830   -1.8770   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6320   -2.9990   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8350   -4.3520   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3550   -4.3230   -1.8230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3520   -5.1620   -0.2770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2990   -4.7460   -1.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8170   -4.8370   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8390   -4.0210   -1.6400 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3590   -5.7170   -1.5280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1510   -3.0810    1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6790   -1.9290    1.8430 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8920   -1.9340    2.8320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9800   -0.7850    1.1600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8090   -0.8360   -0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1180   -0.0290   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4130    0.2150    1.7240 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0620   -4.0910    2.0160 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1210   -2.6080   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2280   -2.3380   -1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0120   -1.6970    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8260   -3.6790    0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4940   -4.0040    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8240   -4.5580   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2590   -3.1460    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2770   -2.2680    1.2760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6020   -2.8180   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2090   -4.2120    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8680   -4.5470    2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2040   -5.0870    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6300   -3.6840    1.2800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2930   -4.4620    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0140   -3.3700    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6750   -2.8260    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 15  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 19  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 18  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 17  2  0  0  0  0\
 15 16  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(CCCCC)CC\
\
>  <name>\
5-Pentyl-5-ethyl barbituric acid\
\
>  <logBB>\
0.086\
\
$$$$\
\
  MOE2010           3D\
\
 37 37  0  0  0  0  0  0  0  0999 V2000\
    0.8860   -0.4980    1.4370 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8450   -1.6140    0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3020   -1.9000   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9680   -0.7030   -1.4270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4060   -0.8630   -2.4200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4110    0.2200   -1.0340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5290   -0.4460   -1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6830    0.4250   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0360   -1.2960   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0140   -0.2390   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7000   -3.1810   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2920   -4.1200   -0.1620 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0200   -5.0220   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1920   -3.9560    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4350   -2.6960    1.6590 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2700   -2.5400    2.6440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1330   -4.8760    1.9350 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6470   -3.4210   -2.2780 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8390   -2.1750   -0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0430   -2.9680    0.2750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1610   -2.5800   -1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7310   -0.9700   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4230   -0.5140    0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6330   -0.2080   -0.9120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2020   -1.3850   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3160   -2.1420    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5200   -1.8470   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0980   -0.1850    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7730    0.2850    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9940    0.5650   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5640   -0.6020    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6760   -1.3410    1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8940   -1.0800   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4600    0.5910    0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5020    0.2700    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1730    1.0780    1.6320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4000    1.3320   -0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 15  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 19  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 18  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 17  2  0  0  0  0\
 15 16  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(CCCCCC)CC\
\
>  <name>\
5-Hexyl-5-ethyl barbituric acid\
\
>  <logBB>\
0.364\
\
$$$$\
\
  MOE2010           3D\
\
 40 40  0  0  0  0  0  0  0  0999 V2000\
   -0.5010   -0.8090   -2.2380 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0660   -1.5380   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8220   -1.0340   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3720    0.3840    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4780    1.0820   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0150    0.7620    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0690    0.4560    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3030    1.4810    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7860    0.1740   -0.0540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2250   -0.1940    1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8400   -1.9740    0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5470   -3.2890    0.7330 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7000   -3.9430    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0370   -3.8020   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2890   -2.8900   -1.3900 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7580   -3.2480   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1540   -5.0050   -0.5770 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1540   -1.6180    2.1210 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2600   -1.0140   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2340   -0.4930   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5710   -2.0440   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3490   -0.3590    0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1130    0.6980    0.2070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4010   -0.8440    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7180   -0.4560   -0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9700   -1.5100   -0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6760    0.0310   -1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8080    0.1980    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8540   -0.2920    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5540    1.2510    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1750    0.1090   -0.4700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4320   -0.9430   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1290    0.5950   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2620    0.7700    0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0120    1.8240    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3130    0.2860    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6230    0.6810   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9190   -0.3620   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6140    1.1810   -1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3840    1.1630    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 15  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 19  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 18  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 17  2  0  0  0  0\
 15 16  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(CCCCCCC)CC\
\
>  <name>\
5-Heptyl-5-ethyl barbituric acid\
\
>  <logBB>\
0.017\
\
$$$$\
\
  MOE2010           3D\
\
 43 43  0  0  0  0  0  0  0  0999 V2000\
    1.3420   -0.9730    1.6970 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8560   -1.7040    0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5000   -1.9550   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9820   -0.9130   -1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0430   -1.2670   -2.0140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6920   -0.8590   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7110    0.5000   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4300    1.1440   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1220    0.5140   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5810    0.9490   -0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0720   -3.3160   -1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1580   -3.7800   -0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5160   -4.5890   -1.1940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9360   -3.2750    0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3640   -2.2900    1.0500 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8790   -1.9870    1.8670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0570   -3.7110    0.5350 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7230   -3.9400   -1.9340 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0530   -1.9750   -0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4960   -2.4640   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3170   -2.6140    0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7650   -0.6260   -0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6170   -0.0220   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3550   -0.0660    0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2690   -0.8170   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4360   -1.4250    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6980   -1.3650   -0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9820    0.5280    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5440    1.0810    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8230    1.1320   -0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4810    0.3440    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6400   -0.2630    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9210   -0.2050   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1880    1.6910    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0360    2.2940   -0.3740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7400    2.2440    1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6840    1.5100    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8400    0.9140    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1380    0.9590   -0.0520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3880    2.8480    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4570    2.6960    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9780    3.4110    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2800    3.4560    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 15  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 19  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 18  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 17  2  0  0  0  0\
 15 16  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1(CCCCCCCC)CC\
\
>  <name>\
5-Octyl-5-ethyl barbituric acid\
\
>  <logBB>\
0.241\
\
$$$$\
\
  MOE2010           3D\
\
 34 34  0  0  1  0  0  0  0  0999 V2000\
   -0.5470    0.9020   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6570    1.0890   -0.2380 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5710    2.0330   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3550    2.9280    1.2370 C   0  0  1  0  0  0  0  0  0  0  0  0\
   -1.4130    2.0920    2.5310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0760    3.8040    1.2050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0570    4.7550    2.4010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2330    5.7050    2.2270 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3900    2.8620   -1.3600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7350    2.1070   -2.6440 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0250    1.5660   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9760    2.3430   -0.1080 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2520    0.2270    0.1530 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3170   -0.7600    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6280   -1.9340    0.4200 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0160   -0.3700    0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2010    3.6290    1.2890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4910    2.7360    3.4130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2890    1.4380    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5180    1.4720    2.6480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8180    3.1720    1.1610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0790    4.4200    0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8630    5.3410    2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2070    4.1880    3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3150    6.3690    3.0930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1730    5.1510    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1080    6.3260    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0090    3.7670   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3500    3.1940   -1.4610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1260    1.2050   -2.7550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7890    1.8190   -2.6760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5420    2.7470   -3.5120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2190   -0.0620    0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3210   -1.1040    0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1  3  1  0  0  0  0\
  1 16  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  9  1  0  0  0  0\
  3 11  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4 17  1  0  0  0  0\
  5 18  1  0  0  0  0\
  5 19  1  0  0  0  0\
  5 20  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 21  1  0  0  0  0\
  6 22  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 23  1  0  0  0  0\
  7 24  1  0  0  0  0\
  8 25  1  0  0  0  0\
  8 26  1  0  0  0  0\
  8 27  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 28  1  0  0  0  0\
  9 29  1  0  0  0  0\
 10 30  1  0  0  0  0\
 10 31  1  0  0  0  0\
 10 32  1  0  0  0  0\
 11 12  2  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 33  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 16  1  0  0  0  0\
 16 34  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC(=O)C1([C@H](CCC)C)CC\
\
>  <name>\
Pentobarbital\
\
>  <logBB>\
0.12\
\
$$$$\
\
  MOE2010           3D\
\
 31 33  0  0  0  0  0  0  0  0999 V2000\
    0.5050   -0.0080    0.6740 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0780    0.9030    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5730   -1.0390    1.6070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2010   -0.9310    2.4890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1620   -2.2140    1.4170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0750   -2.9870    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9820   -2.3780    0.2870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0320   -1.3200   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6540   -1.4000   -1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2980   -0.1480   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3550    0.6550   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7930   -3.6520    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6150   -4.7730    1.0850 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9440   -4.7230    2.2640 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0250   -5.8590    0.5050 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8110   -6.7190    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7630   -5.6250   -0.8040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2410   -6.4000   -1.5860 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1840   -4.3510   -1.1050 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0620   -3.9590   -2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2910   -3.3850   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0180   -2.7120    0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5240   -2.3840    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3830   -2.4560    0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9250   -1.9350    1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0500   -2.8700   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1130   -2.6730   -0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3530   -3.5430   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8750   -3.8730   -2.3680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9870   -3.8010   -1.3270 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4840   -4.3370   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 10  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 12  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 19  1  0  0  0  0\
 12 21  1  0  0  0  0\
 13 14  2  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  2  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 30  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NC(=O)NC1(c1ccccc1)c1ccccc1\
\
>  <name>\
Phenytoin\
\
>  <logBB>\
-0.06\
\
$$$$\
\
  MOE2010           3D\
\
 30 31  0  0  0  0  0  0  0  0999 V2000\
    0.0240    1.3590   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1120    1.9240   -0.2010 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3070    2.1190   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1230    3.2460    1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8070    2.7450    2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6180    2.6710   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7480    4.0440   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0310    4.5030   -3.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1930    3.6010   -4.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0710    2.2380   -3.8050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7880    1.7790   -2.5160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4970    1.2740    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5800    1.7670    0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3420   -0.0780    0.5030 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1900   -0.7930    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0090    0.0010    0.0240 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3100    3.9230    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0320    3.8580    1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1300    2.1820    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7010    3.5980    3.1400 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6060    2.1100    2.8540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6330    4.7940   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1260    5.5700   -3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4130    3.9600   -5.0510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1970    1.5280   -4.6180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7020    0.7060   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1400   -0.5910    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0220   -1.6280    0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3820   -1.1930   -0.9310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8960   -0.4550    0.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1  3  1  0  0  0  0\
  1 16  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  6  1  0  0  0  0\
  3 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 17  1  0  0  0  0\
  4 18  1  0  0  0  0\
  5 19  1  0  0  0  0\
  5 20  1  0  0  0  0\
  5 21  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 11  2  0  0  0  0\
  7  8  2  0  0  0  0\
  7 22  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 23  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 24  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 25  1  0  0  0  0\
 11 26  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 27  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 28  1  0  0  0  0\
 15 29  1  0  0  0  0\
 16 30  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1NCNC(=O)C1(CC)c1ccccc1\
\
>  <name>\
Primidone\
\
>  <CAS NO>\
125-33-7\
\
>  <logBB>\
-0.07\
\
$$$$\
\
  MOE2010           3D\
\
 43 44  0  0  0  0  0  0  0  0999 V2000\
   -1.8270    0.3770    2.1630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4300    1.1490    1.4970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9480    0.8160    3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0890   -0.4290    2.2350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1620   -0.1490    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8800    0.6780    1.6490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5400   -0.9010    2.3570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0170   -0.7690    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6200   -0.0350   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2600   -1.5580    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2990   -1.3270   -0.2220 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1650   -0.2550   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8620    0.0210   -1.7780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0560    0.6580   -0.1610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6500   -0.6530   -0.7180 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8490   -1.5140   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9260   -0.9750    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5420    0.4870   -1.1400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0350    1.4150   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8450    2.4710   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1970    2.6570   -1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8270    3.4820   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7050    1.7380   -2.9020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9540    1.8470   -3.9550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8860    0.6680   -2.4910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5190   -0.0280   -3.2440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2060    3.2530    0.4310 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.7900    4.0760    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6570    2.7600    1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7960    3.2350    2.7250 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8460    1.5120    1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2680    0.6450    1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7970    1.6720    1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0650   -2.3680   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2910   -2.0500   -1.9550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9720   -2.5360   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6960   -3.7120   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7780   -3.6330   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4940   -4.0270    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4960   -4.7900   -1.6580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6830   -4.5240   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4070   -4.9370   -2.2480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2430   -5.7430   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 34  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 25  2  0  0  0  0\
 19 20  2  0  0  0  0\
 19 31  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 27  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  2  0  0  0  0\
 29 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1Nc2c(C1)c(ccc2)CCN(CCC)CCC\
\
>  <name>\
ropinirole\
\
>  <CAS NO>\
91374-21-9\
\
>  <logBB>\
0.0667\
\
$$$$\
\
  MOE2010           3D\
\
 34 37  0  0  1  0  0  0  0  0999 V2000\
   -0.4200   -0.0090    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6530   -0.0360    1.0550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1670    1.0780    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7090    1.9490    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5030    1.1500    1.1170 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1910    0.1050    0.5540 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4970   -1.0200    0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0980   -1.0640    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5250   -1.9310   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0670   -2.1660   -0.5840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3240   -2.8460   -1.2970 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3520   -2.5840   -0.4400 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4690   -3.4860   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4820   -2.0330    0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6010   -2.8980    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7930   -2.3990    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6680   -3.0270    0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8420   -1.0730    1.2070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7440   -0.6300    1.6190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7990   -0.2360    1.0690 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6120   -0.6930    0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5870    0.2770    0.4490 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -5.0510    1.6940    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2130    2.1400    1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9700    2.1420   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7500    2.8480   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2520    1.4190   -1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5510    2.6130   -0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3560    3.6440   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8720    2.2110   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5660   -4.3540   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4750   -4.8790    0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7230   -4.8600    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4850   -4.4510   -1.1490 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  8  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6 22  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 10  1  0  0  0  0\
  8  9  1  0  0  0  0\
 10 11  2  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 21  2  0  0  0  0\
 15 16  2  0  0  0  0\
 15 31  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 28  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1Nc2c(nccc2C)N(c2ncccc12)C1CC1\
\
>  <name>\
Nevirapine\
\
>  <CAS NO>\
129618-40-2\
\
>  <logBB>\
0\
\
$$$$\
\
  MOE2010           3D\
\
 29 30  0  0  1  0  0  0  0  0999 V2000\
   -0.0190   -0.2500    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5510   -0.1330   -0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7240    0.5850    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6700   -0.1660    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7740   -1.5710    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3330   -1.6220    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5040   -1.5410   -0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0680   -2.7720    0.0410 N   0  0  3  0  0  0  0  0  0  0  0  0\
    1.4490   -2.8220    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9320   -1.8570    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1980   -3.9270   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4800   -5.2140   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0030   -5.1920   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6780   -3.9810   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0350   -3.9570    0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7230   -5.1220   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2160   -5.0410    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5440   -4.0030    0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6710   -5.4380   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5770   -5.6130    0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1010   -6.3530   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6780   -7.2700   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7150   -6.3870   -0.2910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2020   -7.3370   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0560   -6.2700   -0.5280 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6590   -3.7620   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3130   -4.8730    0.2680 O   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2640   -4.6410    0.2470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2600   -2.7270   -0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 14  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 26  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 25  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 23  2  0  0  0  0\
 14 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 21  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 29  2  0  0  0  0\
 27 28  1  0  0  0  0\
M  END\
>  <SMILES>\
O=C1c2ccc(nc2N(C=C1C(O)=O)CC)C\
\
>  <name>\
nalidixic acid\
\
>  <CAS NO>\
389-08-2\
\
>  <logBB>\
-0.658\
\
$$$$\
\
  MOE2010           3D\
\
 44 46  0  0  1  0  0  0  0  0999 V2000\
   -1.4260    0.6450   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6210   -0.0490    0.0960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0990    1.2410   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5670    1.3470    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6790   -0.0510   -0.4740 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4900   -0.9270   -1.6330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7560   -1.7180   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4330   -1.3970   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1490   -0.3480   -2.4980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1360   -0.8060    0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4430   -1.6280    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1270   -0.1530    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5510   -1.3270    0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8210   -2.6920    0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0310   -3.4190    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1360   -3.1090    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3970   -4.1600    0.6520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1800   -2.2750    0.3970 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9220   -0.9450    0.2960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1070   -0.0870    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0580    1.1030   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1330    1.4370   -1.1050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2050    1.8750   -0.8210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1520    2.7970   -1.3940 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.4240    1.4710   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.2790    2.1180   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5300    0.2980    0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.6980   -0.1960    1.0150 N   0  0  3  0  0  0  0  0  0  0  0  0\
  -11.5870   -0.9500    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.0760    0.1630    0.7520 C   0  0  3  0  0  0  0  0  0  0  0  0\
  -13.6980   -0.2890    1.5360 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.5260   -0.3150   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.5200   -1.7020   -0.9130 N   0  3  0  0  0  0  0  0  0  0  0  0\
  -13.7550   -2.0040   -2.0910 O   0  5  0  0  0  0  0  0  0  0  0  0\
  -13.3120   -2.5110   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.0600    0.6120   -1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.5100    0.5620   -2.3310 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.9570    1.7660   -0.4660 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.3320    2.7370   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.4240    1.6080    0.7100 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3560   -0.4600    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4120   -1.3920    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6230   -0.4450    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4270    0.6220    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 43  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 43  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 41  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 41  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 40  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 36  2  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  2  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  2  0  0  0  0\
 41 42  1  0  0  0  0\
 43 44  1  0  0  0  0\
M  CHG  1  33   1\
M  CHG  1  34  -1\
M  END\
>  <SMILES>\
O=[N+]([O-])C1=CC=NC1Nc1cc(ccc1)-c1nccc(c1)CN(C)C\
\
>  <name>\
BBcpd19\
\
>  <logBB>\
-0.28\
\
$$$$\
\
  MOE2010           2D\
\
  3  2  0  0  0  0  0  0  0  0999 V2000\
    0.4000    0.0000    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0\
    1.4830    0.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0\
    2.6160    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  2  0  0  0  0\
M  CHG  1   1  -1\
M  CHG  1   2   1\
M  END\
>  <SMILES>\
O=[N+]=[N-]\
\
>  <name>\
Nitrous Oxide\
\
>  <CAS NO>\
10024-97-2\
\
>  <logBB>\
0.03\
\
$$$$\
\
  MOE2010           3D\
\
  6  5  0  0  0  0  0  0  0  0999 V2000\
    0.1410    0.0590    0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2120    0.9470    0.6510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6030   -0.2390   -0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2980   -0.7610    0.8260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3580    0.3550   -0.5390 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9980    0.6160    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
M  END\
>  <SMILES>\
OC\
\
>  <name>\
Methanol\
\
>  <CAS NO>\
67-56-1\
\
>  <logBB>\
0.02\
\
$$$$\
\
  MOE2010           3D\
\
 33 33  0  0  1  0  0  0  0  0999 V2000\
   -0.4690    0.0110   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2270   -0.5740   -1.2050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0050   -0.4790    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0100    0.9990   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9840    0.1320   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3850    0.6330   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6090   -1.2710   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2720   -1.7490    0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2430   -1.9150   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1180   -1.2740   -0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7810   -1.0650   -1.2830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2120   -0.9030   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1770   -1.0630   -1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6620   -0.8990   -2.3010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9410   -1.2680   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2740   -1.4780    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8350   -1.6440    1.9490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8770   -1.4820    1.0890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3880   -1.6460    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4550   -1.2580   -0.2630 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -8.7690   -1.1160   -1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0480   -2.5760    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4130   -2.8600    1.3260 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1280   -3.4810   -0.8020 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4930   -4.2890   -0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0590   -0.0980    0.5310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6730    0.8640    0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8370   -0.1700    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.1500   -0.0860    0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2930    1.0090    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8020    1.9840    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3670    1.1930    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9430    0.5410    2.0090 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 30  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 18  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 15 20  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 26  1  0  0  0  0\
 22 23  2  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(=O)C(C)c1ccc(cc1)CC(C)C\
\
>  <name>\
Ibuprofen\
\
>  <CAS NO>\
15687-27-1\
\
>  <logBB>\
-0.18\
\
$$$$\
\
  MOE2010           3D\
\
 26 25  0  0  0  0  0  0  0  0999 V2000\
    0.1020   -0.1360   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3550   -0.0910   -1.7790 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6950   -1.3460    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6720   -1.1650    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1420   -2.6020   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3560   -3.4880    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2180   -2.7550   -1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5510   -2.5260    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0990   -1.6730   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4840   -2.3740    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3400   -3.7970    0.0660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3410   -3.7240    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4510   -3.9630   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8430   -4.6700    0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1560   -1.4800   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6370   -0.4930   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1850   -1.7980   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9740   -2.4500    0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5680   -3.4640    0.3610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9220   -2.1520    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4310   -2.4790   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9990   -3.1780    0.6190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5220   -2.8010   -1.0450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8900   -1.4900    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1500    0.9680    0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2390    1.6790   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1  3  1  0  0  0  0\
  1 25  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3 15  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 25 26  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(=O)C(CCC)CCC\
\
>  <name>\
Valproic acid\
\
>  <CAS NO>\
99-66-1\
\
>  <logBB>\
-0.5317\
\
$$$$\
\
  MOE2010           3D\
\
 55 57  0  0  1  0  0  0  0  0999 V2000\
    0.1730    1.5160    2.0200 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3580    2.0520    1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5860    3.3530    2.0990 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3260    1.3740    0.9510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9690    0.0740    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8010   -0.4710    0.9200 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0590    0.2650    1.6230 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2570   -0.3020    1.9590 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8300   -0.6650   -0.1190 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0220   -0.1180   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3830    1.1630   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7210    1.7550   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9360    1.8170   -1.9240 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1100    2.7860   -2.6500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8840    1.0550   -2.5980 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5970    0.0050   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5790   -0.7320   -2.6700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8650   -0.4510   -4.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9140   -1.2350   -4.7010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.9150   -1.6080   -4.1000 O   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6610   -1.5090   -6.0270 N   0  0  0  0  0  0  0  0  0  0  0  0\
   10.6050   -2.2100   -6.8940 C   0  0  1  0  0  0  0  0  0  0  0  0\
    9.7630   -3.0690   -7.8250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6020   -2.8520   -8.1440 O   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4430   -4.1200   -8.3260 O   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4530   -1.2380   -7.7170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.4200   -0.4170   -6.8620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.2860    0.4720   -7.7120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.1960    0.6600   -8.9140 O   0  0  0  0  0  0  0  0  0  0  0  0\
   14.2320    1.0950   -6.9800 O   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1790    0.5780   -4.6440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2050    1.3070   -3.9480 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5270    1.9270    0.6130 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8650    3.8190    2.6280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4640    3.7970    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9130    0.2440    2.4900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4360   -1.2460    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6750   -0.7600   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7680    2.7810   -0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5080    1.2240    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7270    3.5970   -3.0520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5620    2.3000   -3.4650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3630    3.2540   -1.9990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4120   -0.2840   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1080   -1.5290   -2.1500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7690   -1.2440   -6.4390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.2300   -2.8660   -6.2780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8130   -4.5860   -8.9160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0260   -1.7990   -8.4670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8010   -0.5590   -8.2840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.8690    0.2270   -6.1690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.0700   -1.0900   -6.2930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.7320    1.6440   -7.6200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4040    0.8530   -5.6710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7120    2.1070   -4.4940 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1  7  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  3 34  1  0  0  0  0\
  3 35  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 33  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  9  2  0  0  0  0\
  6  7  2  0  0  0  0\
  7  8  1  0  0  0  0\
  8 36  1  0  0  0  0\
  8 37  1  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  2  0  0  0  0\
 10 38  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 33  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 39  1  0  0  0  0\
 12 40  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 14 41  1  0  0  0  0\
 14 42  1  0  0  0  0\
 14 43  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 32  2  0  0  0  0\
 16 17  2  0  0  0  0\
 16 44  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 45  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 31  2  0  0  0  0\
 19 20  2  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 46  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 26  1  0  0  0  0\
 22 47  1  0  0  0  0\
 23 24  2  0  0  0  0\
 23 25  1  0  0  0  0\
 25 48  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 49  1  0  0  0  0\
 26 50  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 51  1  0  0  0  0\
 27 52  1  0  0  0  0\
 28 29  2  0  0  0  0\
 28 30  1  0  0  0  0\
 30 53  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 54  1  0  0  0  0\
 32 55  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(=O)CC[C@@H](NC(=O)c1ccc(N(Cc2nc3c(nc(nc3N)N)nc2)C)cc1)C(O)=O\
\
>  <name>\
Methotrexate\
\
>  <CAS NO>\
59-05-2\
\
>  <logBB>\
-1.52\
\
$$$$\
\
  MOE2010           3D\
\
 99103  0  0  1  0  0  0  0  0999 V2000\
    5.2560    1.0060    3.3390 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3780    1.4030    3.8580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9030    0.2370    2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8850    0.5160    4.0910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0310    2.1050    2.5990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4620    3.2060    3.5810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1260    2.8070    4.3560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9960    4.0100    3.0600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6030    3.6590    4.0850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2220    2.6750    1.5160 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6010    2.6430    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0020    3.3100    1.6370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4070    3.7740    0.2900 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.7880    4.6600    0.4830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5230    2.6150   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1090    1.6870   -0.2530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7190    2.4310    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9190    2.9130   -1.5770 C   0  0  3  0  0  0  0  0  0  0  0  0\
    1.2570    3.7860   -1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0790    1.7410   -2.0940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2520    1.5380   -1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6890    0.8300   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5160    2.0350   -3.4840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0230    1.1570   -3.8570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2130    2.8520   -3.4150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6150    2.4210   -4.4710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1660    2.7020   -5.4300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2540    1.5510   -4.6610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4710    3.5730   -3.9480 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2850    3.7680   -4.6550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8630    4.4850   -3.9020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0460    3.2560   -2.5610 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.7090    2.3840   -2.6630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8770    4.4270   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6700    4.6400   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2500    5.3270   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4790    4.1150   -0.7010 N   0  0  3  0  0  0  0  0  0  0  0  0\
    5.2800    5.2860   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4640    5.2150    0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7420    6.2300   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6590    5.3000   -0.9390 C   0  0  3  0  0  0  0  0  0  0  0  0\
    6.5640    5.6670   -1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7020    6.1570   -0.1770 C   0  0  3  0  0  0  0  0  0  0  0  0\
    7.7490    5.7930    0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0330    5.9620   -0.7650 N   0  0  0  0  0  0  0  0  0  0  0  0\
    9.2700    6.4760   -1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9330    5.0640   -0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.2440    4.9380   -1.0070 C   0  0  3  0  0  0  0  0  0  0  0  0\
   11.0020    4.8780   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.8380    3.6650   -0.6220 N   0  0  0  0  0  0  0  0  0  0  0  0\
   11.5130    3.2810    0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.7870    3.0180   -1.3880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.2310    1.6860   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.5240    1.3810   -1.1430 N   0  0  0  0  0  0  0  0  0  0  0  0\
   15.0050    0.2060   -0.7060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.2080   -0.7210   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.7600   -1.9370    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.1540   -2.6590    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.0980   -2.2330    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.5230   -3.1720    0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.8860   -1.3210   -0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.9310   -1.5440   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.3340   -0.1160   -0.9480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.9570    0.5940   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.8680   -0.3860    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.2130   -1.0760    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3660    0.8340   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.3240    1.0830   -0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.2570    3.4910   -2.4190 O   0  0  0  0  0  0  0  0  0  0  0  0\
   12.1650    6.1350   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6720    7.0640   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.0770    6.0450   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.5840    6.2670    0.6750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.7150    6.9660    1.4650 N   0  0  0  0  0  0  0  0  0  0  0  0\
   11.9380    7.0750    2.4460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8520    7.3860    1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.6180    5.7840    1.1240 O   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7410    4.4280    0.8140 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3180    7.6500   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3100    7.7910    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2830    8.0210   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2560    8.5110    0.6370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1180    9.4190    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1180    9.5220   -1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9810   10.2140    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.6430   10.9200    0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9880   10.1130    2.1520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.6560   10.7380    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1330    9.2160    2.7890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1330    9.1440    3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2710    8.4170    2.0360 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6080    7.7250    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1070    3.9360   -1.0320 O   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3050    3.4450   -1.3070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3950    3.4660    2.6940 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2930    1.4820    1.9770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0320    0.6950    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9410    1.0390    2.7410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8790    2.2330    1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  5 96  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 95  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 37  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 32  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 38 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 41 93  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 79  1  0  0  0  0\
 45 46  1  0  0  0  0\
 45 47  1  0  0  0  0\
 47 48  1  0  0  0  0\
 47 78  2  0  0  0  0\
 48 49  1  0  0  0  0\
 48 50  1  0  0  0  0\
 48 70  1  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
 52 53  1  0  0  0  0\
 52 69  2  0  0  0  0\
 53 54  2  0  0  0  0\
 53 67  1  0  0  0  0\
 54 55  1  0  0  0  0\
 55 56  1  0  0  0  0\
 55 63  2  0  0  0  0\
 56 57  2  0  0  0  0\
 56 65  1  0  0  0  0\
 57 58  1  0  0  0  0\
 57 59  1  0  0  0  0\
 59 60  1  0  0  0  0\
 59 61  2  0  0  0  0\
 61 62  1  0  0  0  0\
 61 63  1  0  0  0  0\
 63 64  1  0  0  0  0\
 65 66  1  0  0  0  0\
 65 67  2  0  0  0  0\
 67 68  1  0  0  0  0\
 70 71  1  0  0  0  0\
 70 72  1  0  0  0  0\
 70 73  1  0  0  0  0\
 73 74  1  0  0  0  0\
 73 77  2  0  0  0  0\
 74 75  1  0  0  0  0\
 74 76  1  0  0  0  0\
 79 80  1  0  0  0  0\
 79 81  1  0  0  0  0\
 79 82  1  0  0  0  0\
 82 83  1  0  0  0  0\
 82 91  2  0  0  0  0\
 83 84  1  0  0  0  0\
 83 85  2  0  0  0  0\
 85 86  1  0  0  0  0\
 85 87  1  0  0  0  0\
 87 88  1  0  0  0  0\
 87 89  2  0  0  0  0\
 89 90  1  0  0  0  0\
 89 91  1  0  0  0  0\
 91 92  1  0  0  0  0\
 93 94  1  0  0  0  0\
 96 97  1  0  0  0  0\
 96 98  1  0  0  0  0\
 96 99  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(C(NC(=O)C(NC(=O)c1nc2c(cc1)cccc2)CC(=O)N)Cc1ccccc1)CN1CC2C(CC1C(=O)NC(C)(C)C)CCCC2\
\
>  <name>\
saquinavir\
\
>  <CAS NO>\
127779-20-8\
\
>  <logBB>\
-1.03\
\
$$$$\
\
  MOE2010           3D\
\
 26 25  0  0  1  0  0  0  0  0999 V2000\
    0.2410    0.1250   -0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5630   -0.3960   -0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3410   -0.7890   -0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1940   -1.5860    0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3410   -1.2100   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6150    0.0050   -0.0330 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.5470    0.4810    0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8960   -0.8460   -0.1090 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.9110   -1.5480    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1740    0.0350   -0.0790 C   0  0  3  0  0  0  0  0  0  0  0  0\
    5.1830    0.6390    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4560   -0.8160   -0.1350 C   0  0  3  0  0  0  0  0  0  0  0  0\
    6.5540   -1.3960    0.7900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7200    0.0100   -0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6910    0.5340   -1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8850    0.7250    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8240   -0.9000   -0.4210 O   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6210   -0.3600   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3610   -1.7900   -1.1970 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2880   -2.0910   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1650    0.9550   -1.1800 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2110    1.1860   -1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8710   -1.6380   -1.3060 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8190   -1.8500   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6810    1.0900   -0.9850 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7510    1.4010   -1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6 25  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 23  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 21  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 19  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 19 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 23 24  1  0  0  0  0\
 25 26  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(C(O)C(O)CO)C(O)CO\
\
>  <name>\
Mannitol\
\
>  <CAS NO>\
69-65-8\
\
>  <logBB>\
-1.6\
\
$$$$\
\
  MOE2010           3D\
\
 15 14  0  0  0  0  0  0  0  0999 V2000\
    0.3250   -0.2680    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2700    0.3060    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6020   -0.1090   -0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3550   -1.3340    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5410    0.1280   -0.7770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8380   -0.1640   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9160   -1.2280    0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7100    0.0730   -0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9050    0.4130    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4670    1.6030   -1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4710    2.2550   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3110    1.8800   -1.8080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5590    1.8080   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5330   -0.6370   -1.9820 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5790   -1.5780   -1.7410 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  5 14  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 14 15  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(C)(C)C\
\
>  <name>\
t-butanol\
\
>  <CAS NO>\
75-65-0\
\
>  <logBB>\
0.11\
\
$$$$\
\
  MOE2010           3D\
\
 12 11  0  0  0  0  0  0  0  0999 V2000\
   -0.0440    1.5200   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0040    0.0000    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7420   -0.5240    1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3350   -0.5060    0.0470 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9640    1.9440   -0.0410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5950    1.8770   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5670    1.9120    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4740   -0.3750   -0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2530   -0.2080    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7440   -1.6190    1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7790   -0.1740    1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7950   -0.1840   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  5  1  0  0  0  0\
  1  6  1  0  0  0  0\
  1  7  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  8  1  0  0  0  0\
  3  9  1  0  0  0  0\
  3 10  1  0  0  0  0\
  3 11  1  0  0  0  0\
  4 12  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(C)C\
\
>  <name>\
2-Propanol\
\
>  <CAS NO>\
67-63-0\
\
>  <logBB>\
-0.14075\
\
$$$$\
\
  MOE2010           3D\
\
 29 29  0  0  1  0  0  0  0  0999 V2000\
   -0.1350    1.4340   -1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8190    1.6600   -2.4410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7020    1.6820   -0.4810 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.4320    3.0540   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2810    2.9760   -1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8520    3.3160    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5680    4.2190   -1.0190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2390    4.4340   -0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1290    4.0220   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1790    5.1230   -1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4730    1.7260    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2340    2.4430    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1290    2.0450    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2030    0.4070    0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5630   -0.1980   -0.4810 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2680    0.2090   -1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1010   -1.0530   -0.4680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5140   -0.0500    1.7840 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7090    0.5830   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4020    0.6230    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2340    1.4330    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3170   -0.3750    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8390   -0.3250    2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5550   -1.4350    0.5830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2630   -2.2140    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8770   -1.4990   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0550   -2.3300   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9620   -0.5010   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4410   -0.5950   -1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 19  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 18  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 28  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(CC(=O)N)(CC)c1ccccc1\
\
>  <name>\
HEPP\
\
>  <logBB>\
0.04\
\
$$$$\
\
  MOE2010           3D\
\
 18 17  0  0  0  0  0  0  0  0999 V2000\
    0.0950    0.0070   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0220   -0.2680   -1.3520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0030    0.6130   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2510   -0.9060    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1070    0.7950    0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9470    1.0410    1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1290    1.7440   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4620    0.0830    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5900    0.9960    0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6020    1.9370   -0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4860    1.2280    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5690    0.5310    0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5150   -1.2580    0.7700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5080   -1.7140    0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2930   -1.1410    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8130   -1.9790    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6650   -0.1580   -1.3600 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5260   -0.5980   -1.4670 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 13  1  0  0  0  0\
  8 17  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 17 18  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(CC)(C)C\
\
>  <name>\
amylene-hydrate\
\
>  <CAS NO>\
75-85-4\
\
>  <logBB>\
0.07\
\
$$$$\
\
  MOE2010           3D\
\
 52 55  0  0  1  0  0  0  0  0999 V2000\
   -0.5150    1.0950   -1.6570 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0730    0.3240   -1.5950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8240    1.5380   -0.3300 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.4760    2.9280   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8490    3.6080    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6820    3.1610    1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4420    4.8730    0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7230    5.3800    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6730    5.4830   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1340    6.4660   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3110    4.8300   -1.6800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4890    5.3020   -2.6430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7190    3.5650   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4490    3.0770   -2.5590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8080    0.5230    0.3330 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.9760    0.8480    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3660   -0.9750    0.3440 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.3050   -1.1920    0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0180   -1.5510   -0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9150   -2.6420   -1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6740   -1.1010   -1.8540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4240   -1.1050   -0.5190 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -4.2190   -1.4150   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4820   -1.7230    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3660   -2.1040    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2430   -1.6670    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9380   -1.9870    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2080    0.4160   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1970    0.8820   -1.3690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9930    0.8920    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5140    1.5950    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9510    0.5920    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3260    1.8680    1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5520    2.5640   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7640    2.3160   -1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1140    3.5690   -0.1280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8000    2.5930    0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6270    1.3970    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0790    0.4890    0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8940    1.3140   -0.6410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9020    1.4220    1.2670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5140    0.5420    1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6380    1.3600    2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7120    2.6870    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1210    2.6660   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5620    2.7330    1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8320    3.9180    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3940    4.8160    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5620    4.0320    2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5620    3.8150    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8240    3.8440   -0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9500    4.7000    0.5520 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 15  1  0  0  0  0\
  3 31  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 13  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 28  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 26  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 28  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 50  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 38 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 41 44  1  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  1  0  0  0  0\
 44 47  1  0  0  0  0\
 47 48  1  0  0  0  0\
 47 49  1  0  0  0  0\
 47 50  1  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
M  END\
>  <SMILES>\
OC(CCN1CCCCC1)(C1C2CC(C1)C=C2)c1ccccc1\
\
>  <name>\
Biperiden\
\
>  <CAS NO>\
514-65-8\
\
>  <logBB>\
0.845\
\
$$$$\
\
  MOE2010           3D\
\
 51 54  0  0  1  0  0  0  0  0999 V2000\
    0.6420    0.4830   -1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0840    0.7290   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4640    0.2040   -0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4660   -0.1360    0.7230 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.8860   -0.4700    0.1560 C   0  0  3  0  0  0  0  0  0  0  0  0\
    4.5340    0.9350   -0.0810 C   0  0  3  0  0  0  0  0  0  0  0  0\
    4.3730    1.2260   -1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0630    1.0180    0.2200 C   0  0  3  0  0  0  0  0  0  0  0  0\
    6.1890    1.1910    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7870    2.1690   -0.5230 C   0  0  3  0  0  0  0  0  0  0  0  0\
    6.7930    1.9330   -1.5970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1500    3.5510   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0620    3.8410    0.6770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7590    4.3110   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1590    3.5870   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2450    2.2440   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2880    2.6590    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7830    2.9440   -0.6890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9600    0.9150   -0.0370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2970   -0.2600   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7680   -0.3230   -0.1200 C   0  0  3  0  0  0  0  0  0  0  0  0\
    6.5260   -0.5640   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1990   -1.4440    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2930   -2.4020    0.2460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7920   -1.5450    1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7350   -1.2600    1.1830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7260   -0.7450    2.1520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2980   -2.2490    1.3710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0470   -1.5730   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5530   -2.3690    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0300   -1.8760   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4830   -1.5140    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.5220   -1.4600    1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0270   -2.4100   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1600   -0.2930   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4640    1.0310   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.7820    1.7080   -0.8370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8050    1.4320    0.9250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.2770   -0.3550   -0.7790 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7260    1.9120    0.8160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3450    2.4990    1.5010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1860    2.6230    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7270    1.0790    1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8200    1.6490    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1560    0.7820    2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7770   -1.3100   -1.1390 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1600   -2.2000   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3280   -0.7400   -1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7430   -1.6630   -1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9600   -1.2080    1.5050 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0790   -0.9430    1.8200 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  3  0  0  0  0\
  3  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 43  1  0  0  0  0\
  4 50  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 26  1  0  0  0  0\
  5 46  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6 40  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 21  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 16  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  2  0  0  0  0\
 19 36  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 29  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 32 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 39  2  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 46 49  1  0  0  0  0\
 50 51  1  0  0  0  0\
M  END\
>  <SMILES>\
OC1(CCC2C3C(C4=C(CC3C)CC(=O)CC4)CCC12C)C#C\
\
>  <name>\
Tibolone\
\
>  <CAS NO>\
5630-53-5\
\
>  <logBB>\
0.4\
\
$$$$\
\
  MOE2010           3D\
\
 92 96  0  0  1  0  0  0  0  0999 V2000\
    0.5980   -1.6910   -3.0090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3840   -1.2850   -2.3630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1690   -0.8530   -3.5690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0820   -2.3640   -3.7260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4800   -2.4290   -2.2010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1130   -1.4790   -1.1740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3670   -1.0660   -0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8620   -2.0000   -0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6080   -0.6350   -1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5770   -2.9070   -3.1680 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0420   -2.0670   -3.6950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1690   -3.5920   -3.9200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3670   -3.4480   -2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0860   -3.6080   -1.5380 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2540   -4.5450   -1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0880   -3.6250   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6650   -2.6300   -0.1620 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4220   -5.0460   -0.0850 C   0  0  3  0  0  0  0  0  0  0  0  0\
    1.1980   -5.0460    0.9900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9430   -5.2870   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2380   -5.0410   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5060   -4.5730    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3910   -6.6700    0.0230 N   0  0  3  0  0  0  0  0  0  0  0  0\
    2.4370   -7.6700   -0.5030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9200   -8.1980    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0090   -8.4280   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3730   -7.0790   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8700   -6.6280   -2.3120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7630   -7.8740   -1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5460   -6.0440   -0.7960 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.4880   -6.5600    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0660   -5.6920    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0060   -7.0000    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4910   -7.5890   -0.4500 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.7570   -7.3030   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7790   -7.6660    0.3980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5180   -7.9180    1.4350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2330   -6.6670    0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8090   -8.6940   -0.1320 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.7280   -8.7340   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5870  -10.1060    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5510  -10.4310    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7360  -10.1000    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4750  -11.1610   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1910  -11.6650   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3260  -11.3040   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0110  -12.6340   -2.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7830  -13.0160   -3.0110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1240  -13.1090   -1.3280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7630  -13.8630   -1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4160  -12.6150   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.2850  -12.9840    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5960  -11.6450    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8440  -11.2690    1.5120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2380   -8.2310    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0660   -8.0410   -0.7270 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5460   -8.0700    1.5000 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8140   -8.1130    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9170   -7.8580    1.9360 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -7.4980   -8.7440    1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5540   -6.5710    1.3400 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -6.7870   -5.8150    1.1220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5250   -6.0270    2.3990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.5450   -6.3950    2.2470 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5330   -4.9330    2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9460   -6.5760    3.6660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2500   -6.1930    4.9630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9540   -5.3910    5.1600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6370   -6.8730    6.0170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.8610   -6.5910    7.0430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7490   -7.9290    5.7660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2950   -8.4590    6.5990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4550   -8.3140    4.4550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7840   -9.1470    4.2710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0460   -7.6170    3.4100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2490   -6.8650    0.1280 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5820   -7.3130   -0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8910   -8.8830   -0.4970 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5810   -9.1120    0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6960   -6.8850    1.4470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3810   -6.1030    1.8010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7830   -6.7910    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3750   -8.2040    1.7320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5670   -8.5580    1.1020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0270   -7.9000    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2410   -9.7110    1.3290 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7010  -10.5550    2.2330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2590  -11.4720    2.3980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5250  -10.3020    2.9200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1420  -11.0170    3.6410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8570   -9.1070    2.6650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9360   -8.8870    3.2000 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  5 14  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  2  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 30  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 80  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 78  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 36 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 39 55  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 41 44  1  0  0  0  0\
 44 45  1  0  0  0  0\
 44 53  2  0  0  0  0\
 45 46  1  0  0  0  0\
 45 47  2  0  0  0  0\
 47 48  1  0  0  0  0\
 47 49  1  0  0  0  0\
 49 50  1  0  0  0  0\
 49 51  2  0  0  0  0\
 51 52  1  0  0  0  0\
 51 53  1  0  0  0  0\
 53 54  1  0  0  0  0\
 55 56  2  0  0  0  0\
 55 57  1  0  0  0  0\
 57 58  1  0  0  0  0\
 57 59  1  0  0  0  0\
 59 60  1  0  0  0  0\
 59 61  1  0  0  0  0\
 59 75  1  0  0  0  0\
 61 62  1  0  0  0  0\
 61 63  1  0  0  0  0\
 61 76  1  0  0  0  0\
 63 64  1  0  0  0  0\
 63 65  1  0  0  0  0\
 63 66  1  0  0  0  0\
 66 67  1  0  0  0  0\
 66 75  2  0  0  0  0\
 67 68  1  0  0  0  0\
 67 69  2  0  0  0  0\
 69 70  1  0  0  0  0\
 69 71  1  0  0  0  0\
 71 72  1  0  0  0  0\
 71 73  2  0  0  0  0\
 73 74  1  0  0  0  0\
 73 75  1  0  0  0  0\
 76 77  1  0  0  0  0\
 78 79  1  0  0  0  0\
 80 81  1  0  0  0  0\
 80 82  1  0  0  0  0\
 80 83  1  0  0  0  0\
 83 84  1  0  0  0  0\
 83 91  2  0  0  0  0\
 84 85  1  0  0  0  0\
 84 86  2  0  0  0  0\
 86 87  1  0  0  0  0\
 87 88  1  0  0  0  0\
 87 89  2  0  0  0  0\
 89 90  1  0  0  0  0\
 89 91  1  0  0  0  0\
 91 92  1  0  0  0  0\
M  END\
>  <SMILES>\
OC1Cc2c(cccc2)C1NC(=O)C(Cc1ccccc1)CC(O)CN1CCN(CC1C(=O)NC(C)(C)C)Cc1cccnc1\
\
>  <name>\
Indinavir\
\
>  <CAS NO>\
150378-17-9\
\
>  <logBB>\
-0.7433\
\
$$$$\
\
  MOE2010           3D\
\
  9  8  0  0  0  0  0  0  0  0999 V2000\
   -0.1830    0.0220    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4580   -0.7270    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1950   -0.5240   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6210    0.6450    0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3830    0.8640   -0.1310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7730    1.3910    0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1120    1.5950   -0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3990    0.0160   -0.6450 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1530    0.5830   -0.8780 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
M  END\
>  <SMILES>\
OCC\
\
>  <name>\
Ethanol\
\
>  <CAS NO>\
64-17-5\
\
>  <logBB>\
-0.148\
\
$$$$\
\
  MOE2010           3D\
\
  8  7  0  0  0  0  0  0  0  0999 V2000\
    0.2220    0.0170   -0.2710 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7120   -0.2480   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9620   -1.1240    0.1380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7830   -1.9300   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5960   -1.4420    1.1200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3840   -0.7910    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5530   -0.5190    0.2510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5890   -0.2740    0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3  6  1  0  0  0  0\
  6  7  3  0  0  0  0\
  7  8  1  0  0  0  0\
M  END\
>  <SMILES>\
OCC#C\
\
>  <name>\
propargyl alcohol\
\
>  <CAS NO>\
107-19-7\
\
>  <logBB>\
-0.23\
\
$$$$\
\
  MOE2010           3D\
\
 15 14  0  0  0  0  0  0  0  0999 V2000\
   -0.0130    1.3990   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0250   -0.0220   -0.0180 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4120    1.9590    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3910    3.4800   -0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1490    1.5480    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5370    1.7230   -0.9230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5840    1.7320    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8970   -0.3320   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9680    1.5390   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8520    3.9450    0.7060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4080    3.8840   -0.1390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9010    3.7810   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2280    0.4590    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1670    1.9540    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6320    1.9170    2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  6  1  0  0  0  0\
  1  7  1  0  0  0  0\
  2  8  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3  9  1  0  0  0  0\
  4 10  1  0  0  0  0\
  4 11  1  0  0  0  0\
  4 12  1  0  0  0  0\
  5 13  1  0  0  0  0\
  5 14  1  0  0  0  0\
  5 15  1  0  0  0  0\
M  END\
>  <SMILES>\
OCC(C)C\
\
>  <name>\
2-Methylpropanol\
\
>  <CAS NO>\
78-83-1\
\
>  <logBB>\
-0.16\
\
$$$$\
\
  MOE2010           3D\
\
 18 17  0  0  1  0  0  0  0  0999 V2000\
    0.0720   -0.1000    0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0910    0.1990    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0900    0.7910   -0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7880   -0.7610    0.1410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3550   -0.8220   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3840   -1.7760    0.4430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3200   -1.0660   -1.1660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6330   -0.0260    0.2200 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.6380    0.2340    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7070    1.2870   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6370    1.8250   -0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6640    1.1020   -1.6460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8830    1.9570   -0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8660   -0.8950   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9580   -1.1130   -1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8030   -1.8430    0.4820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0450   -0.2250    0.3650 O   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7950   -0.8110    0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 14  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
M  END\
>  <SMILES>\
OCC(CC)C\
\
>  <name>\
3-Methyl-1-butanol\
\
>  <logBB>\
0.038\
\
$$$$\
\
  MOE2010           3D\
\
 12 11  0  0  0  0  0  0  0  0999 V2000\
   -0.0230    1.4050    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0420   -0.0140   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3930    1.9620   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4020    3.4800    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5780    1.7340   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5620    1.7230    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8740   -0.3420    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9440    1.5810    0.8660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9290    1.5920   -0.8850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4310    3.8540   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8890    3.8810   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9060    3.8710    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  5  1  0  0  0  0\
  1  6  1  0  0  0  0\
  2  7  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  8  1  0  0  0  0\
  3  9  1  0  0  0  0\
  4 10  1  0  0  0  0\
  4 11  1  0  0  0  0\
  4 12  1  0  0  0  0\
M  END\
>  <SMILES>\
OCCC\
\
>  <name>\
1-Propanol\
\
>  <CAS NO>\
71-23-8\
\
>  <logBB>\
-0.1405\
\
$$$$\
\
  MOE2010           3D\
\
 15 14  0  0  0  0  0  0  0  0999 V2000\
   -0.0520   -0.0070    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0000   -0.5680   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0080   -0.7190    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8310    0.6380    0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3200    0.8290    0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3260    1.4040    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3170    1.5500   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5690   -0.0430    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5590   -0.6410   -0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5800   -0.7660    0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8410    0.7920    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9000    1.3650    0.9780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8830    1.4830   -0.8000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9630   -0.0760   -0.0210 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7580    0.4830    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
M  END\
>  <SMILES>\
OCCCC\
\
>  <name>\
1-Butanol\
\
>  <CAS NO>\
71-36-3\
\
>  <logBB>\
-0.023\
\
$$$$\
\
  MOE2010           3D\
\
 18 17  0  0  0  0  0  0  0  0999 V2000\
    0.2450    0.0620    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2330    0.5730    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1780    0.8170   -0.6420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6440   -0.5730    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5030   -0.7780   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5250   -1.5420    0.7780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4680   -1.3030   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7650    0.0820    0.0680 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7370    0.8460   -0.7200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7920    0.6100    1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0260   -0.7660   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0600   -1.5390    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0080   -1.3020   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2870    0.0830   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3030    0.8340   -0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3580    0.5880    0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4190   -0.7620   -0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2070   -0.1950   -0.1060 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
M  END\
>  <SMILES>\
OCCCCC\
\
>  <name>\
1-Pentanol\
\
>  <CAS NO>\
71-41-0\
\
>  <logBB>\
0.203\
\
$$$$\
\
  MOE2010           3D\
\
 31 31  0  0  0  0  0  0  0  0999 V2000\
    0.1150    0.9110    1.7890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6810    0.4500    2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4150    1.8360    2.2950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9740    0.2310    1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3530    1.1810    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5970    0.2190   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5980    2.0590    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4760    3.4510    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5010    3.9140    0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5960    4.2790    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4790    5.3540    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8650    3.7310    0.3120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7230    4.4000    0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0410    2.3440    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4580    1.8120    0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1390    2.6740   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6590    1.0730   -1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7170    0.8270   -1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0970    0.1350   -1.3490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3420    1.6940   -2.1480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9040    0.9590    1.2130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7650    1.5000    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3510    0.0180    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9670    0.7080    1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8980    1.5230    0.2370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0910    0.1680    0.1660 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3850   -0.2730    0.6630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7970    1.7490   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6040    1.0130   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2300    2.6530   -0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4570    1.9930   -1.4990 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 28  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 25  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 25  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 21  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 25 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1c(cccc1C(C)C)C(C)C\
\
>  <name>\
Propofol\
\
>  <CAS NO>\
2078-54-8\
\
>  <logBB>\
0.697\
\
$$$$\
\
  MOE2010           3D\
\
 44 45  0  0  0  0  0  0  0  0999 V2000\
   -1.3670   -0.9370   -2.1320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3500   -1.3400   -2.1270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6160   -0.6570   -3.1610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3810   -0.0290   -1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3640   -1.9610   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3430   -2.8430   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3690   -1.5330   -1.6810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0330   -2.3750   -0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0050   -2.7540   -0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0320   -1.5010    0.4950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9650   -3.4100    0.3230 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2390   -2.7990    0.7580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1410   -2.3600    1.7610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5080   -1.9670    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3970   -3.8100    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4520   -4.2770   -0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2340   -4.6340    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7160   -3.1540    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5090   -2.5790    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7120   -1.9580    0.3780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1730   -1.8780    1.6750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3950   -2.4420    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7080   -2.4060    3.7200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1750   -3.0720    2.3600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5820   -3.5020    3.1650 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.3560   -1.2570    1.9330 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5330   -1.3030    2.8880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3190   -1.4630   -0.7690 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2040   -0.9740   -0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5550   -1.7270   -1.8990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8250   -1.4160   -3.0470 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3050   -2.4840   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4140   -1.9010   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.2860   -3.4730   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3550   -4.1830    1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8480   -3.5180    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1290   -4.7080    1.9960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3900   -5.2530    0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5530   -4.8000    0.3550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9130   -5.9100    0.1920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8270   -6.0950    2.0330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2740   -5.4740    2.7440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6280   -6.6100    2.5740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1430   -6.8540    1.6390 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 35  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 24  2  0  0  0  0\
 19 20  2  0  0  0  0\
 19 32  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 28  1  0  0  0  0\
 21 22  2  0  0  0  0\
 21 26  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 26 27  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  2  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 38 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 41 44  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1c2NC(=O)Cc2c(cc1)CCN(CCC)CCC\
\
>  <name>\
SKF 89124\
\
>  <CAS NO>\
104535-64-0\
\
>  <logBB>\
-0.3067\
\
$$$$\
\
  MOE2010           3D\
\
 25 25  0  0  1  0  0  0  0  0999 V2000\
   -0.0870    1.4790   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9470    2.3370   -0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3360    2.0430   -0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4730    3.4020   -0.1360 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4390    1.2460    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2830   -0.1410    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0250   -0.7230   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8780   -2.2270   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9130   -2.8110   -1.4990 C   0  0  1  0  0  0  0  0  0  0  0  0\
    0.4280   -2.7700   -2.1270 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4030   -4.2540   -1.4500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7110   -4.3410   -1.1270 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7410   -5.2540   -1.6780 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0800    0.1000   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7480    1.8100   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5730    3.7200   -0.3490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4090    1.6960    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1500   -0.7670    0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0520   -2.5050    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6750   -2.6580    0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6010   -2.2550   -2.1460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0350   -3.4360   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3540   -3.1390   -3.0770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9180   -5.2990   -1.1360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0490   -0.3480   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 14  2  0  0  0  0\
  2 15  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  4 16  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 17  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6 18  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 14  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 19  1  0  0  0  0\
  8 20  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 21  1  0  0  0  0\
 10 22  1  0  0  0  0\
 10 23  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 12 24  1  0  0  0  0\
 14 25  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1cc(ccc1O)C[C@@H](N)C(O)=O\
\
>  <name>\
Levodopa\
\
>  <CAS NO>\
59-92-7\
\
>  <logBB>\
-0.77\
\
$$$$\
\
  MOE2010           3D\
\
 42 45  0  0  1  0  0  0  0  0999 V2000\
   -0.1120    1.6070    0.0830 C   0  0  1  0  0  0  0  0  0  0  0  0\
   -0.8380    2.1240   -1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7880    1.3080   -1.8380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0970   -0.1000   -1.3750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4670   -0.5050   -0.0230 C   0  0  1  0  0  0  0  0  0  0  0  0\
   -0.0320    0.0550    0.0190 C   0  0  2  0  0  0  0  0  0  0  0  0\
    0.8010   -0.5630    1.1570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2110    0.0130    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1880    1.5290    1.2880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3310    2.1770    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2050   -0.1110    1.1960 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.5020   -0.7680    1.3220 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3270    1.3390    1.3690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9600    2.0330    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4640    1.7890   -2.9730 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2270    3.0760   -3.4490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3160    3.8870   -2.7900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1210    5.1470   -3.2790 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6290    3.4300   -1.6660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1820   -0.2530   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7020   -0.7780   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3990   -1.6020   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4730   -0.2310   -0.9180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3300   -0.4000    2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8610   -1.6490    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7720   -0.4120    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7390   -0.2800    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8170    1.8200    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2120    1.9140    1.2190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8490    2.0460   -0.7640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3090    3.2550    0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4020   -1.8540    1.2170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9200   -0.5910    2.3200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2320   -0.4140    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0090    1.7740    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7670    1.5530    2.3520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4280    1.8040    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1150    3.1200    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1840    1.1590   -3.4900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7540    3.4440   -4.3240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4610    5.5980   -2.7260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0620    4.0970   -1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  6  1  0  0  0  0\
  1 10  1  0  0  0  0\
  1 14  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 19  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3 15  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4 20  1  0  0  0  0\
  4 21  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 11  1  0  0  0  0\
  5 22  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 23  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 24  1  0  0  0  0\
  7 25  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 26  1  0  0  0  0\
  8 27  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 28  1  0  0  0  0\
  9 29  1  0  0  0  0\
 10 30  1  0  0  0  0\
 10 31  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 12 32  1  0  0  0  0\
 12 33  1  0  0  0  0\
 12 34  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 35  1  0  0  0  0\
 13 36  1  0  0  0  0\
 14 37  1  0  0  0  0\
 14 38  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 39  1  0  0  0  0\
 16 17  2  0  0  0  0\
 16 40  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 18 41  1  0  0  0  0\
 19 42  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1cc2[C@]34[C@H]([C@@H](N(CC3)C)Cc2cc1)CCCC4\
\
>  <name>\
Levorphanol\
\
>  <CAS NO>\
77-07-6\
\
>  <logBB>\
0\
\
$$$$\
\
  MOE2010           3D\
\
 48 50  0  0  1  0  0  0  0  0999 V2000\
    0.4530    0.2760   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1180   -0.6360   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7740    0.2620   -0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4480    1.4820   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8890    2.3730   -0.3100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8090    1.5510    0.3160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4790    0.3390    0.5960 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9420    0.3040    0.9790 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4350   -0.5320    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9960    0.0890    2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6900    1.6260    0.7040 C   0  0  3  0  0  0  0  0  0  0  0  0\
    7.6220    1.5990    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8100    2.7660    1.2700 C   0  0  3  0  0  0  0  0  0  0  0  0\
    5.4630    2.4520    2.2680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6020    4.0570    1.5260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5720    3.8340    1.9830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7780    4.6520    0.6300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0620    4.6970    2.2330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5670    2.9030    0.3440 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.6540    4.0360    0.8690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.1890    4.9890    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2600    3.7990    1.8640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8030    4.2250    0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0130    3.2250   -1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3660    2.7160   -1.8340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8870    4.2970   -1.3110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4750    2.8810   -1.4240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1090    3.7490   -1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5480    2.7350   -2.5100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9890    1.6940   -0.7460 N   0  0  3  0  0  0  0  0  0  0  0  0\
    8.4230    1.5180   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0120    2.2850   -0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5930    1.6770   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9020    0.1200   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3580   -0.6400   -1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8950   -0.2790    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2280   -1.7420    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5930   -2.3750   -0.4330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.2680   -1.9220   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.0960   -2.0670    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.7470    0.6270    0.9040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.6630    0.3450    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.7970    0.5390    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4720    1.6810    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7790   -0.8820    0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2960   -1.8110    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4280   -0.9220    0.2260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9140   -1.8770    0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 47  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6 19  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 45  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 30  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 19  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 24  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  2  0  0  0  0\
 36 37  1  0  0  0  0\
 36 41  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 41 44  1  0  0  0  0\
 45 46  1  0  0  0  0\
 45 47  1  0  0  0  0\
 47 48  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1cc2c(CC3N(CCC2(C)C3C)C\\C=C(\\C)/C)cc1\
\
>  <name>\
Pentazocine\
\
>  <CAS NO>\
359-83-1\
\
>  <logBB>\
0.544\
\
$$$$\
\
  MOE2010           3D\
\
 20 20  0  0  0  0  0  0  0  0999 V2000\
    0.1390    1.1470   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3940    1.6790   -0.0780 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9600    1.9000   -0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2310    1.3130   -0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4040   -0.0230   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6510   -0.6850   -0.1470 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8840   -0.1570   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9850   -1.1790   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1250    0.9810   -0.8810 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2830   -0.7650    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0140   -0.1810    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3460    2.6070   -0.3630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8550    2.9390   -0.8050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0670    1.9280   -0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6350   -1.6560    0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9920   -1.5930    0.6500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9530   -0.7080   -0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8300   -1.9840   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3790   -1.8060    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8510   -0.7610    0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 11  2  0  0  0  0\
  2 12  1  0  0  0  0\
  3  4  2  0  0  0  0\
  3 13  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 14  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6 15  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  8 16  1  0  0  0  0\
  8 17  1  0  0  0  0\
  8 18  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 19  1  0  0  0  0\
 11 20  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1ccc(NC(=O)C)cc1\
\
>  <name>\
Acetaminophen\
\
>  <CAS NO>\
103-90-2\
\
>  <logBB>\
-0.32\
\
$$$$\
\
  MOE2010           3D\
\
 33 34  0  0  0  0  0  0  0  0999 V2000\
   -0.0750   -0.0380    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7950    0.1000    1.5420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1650    0.8580    0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9610   -0.0680    1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0420   -1.3360    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2470   -1.3410   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4090   -2.4130   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6850   -3.2270   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4820   -2.4590   -2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5680   -3.2990   -3.4040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4130   -1.4290   -2.7220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4760   -1.4270   -3.5770 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4090   -2.2070   -4.1520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2860   -0.3630   -1.8420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0210    0.4370   -1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2120   -0.3190   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1540    0.5330   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2910   -1.4720   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2530   -2.4530   -0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0970   -3.1700    0.3720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4490   -2.5390   -1.1500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1680   -3.3100   -0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6970   -1.6420   -2.1820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7710   -0.6590   -2.5010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9730    0.0390   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5790   -0.5730   -1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8670    0.2050   -2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8490   -1.6940   -2.9110 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3950   -2.4250   -2.5780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2930   -2.4810    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4690   -2.4970    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2940   -3.4680    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2650   -2.3620    1.5580 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 18  1  0  0  0  0\
  5 30  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 16  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 14  2  0  0  0  0\
 12 13  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 26  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  2  0  0  0  0\
 23 28  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 28 29  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 30 33  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1ccc(cc1)C(C)(C)c1ccc(O)cc1\
\
>  <name>\
bisphenol A\
\
>  <CAS NO>\
80-05-7\
\
>  <logBB>\
-0.12\
\
$$$$\
\
  MOE2010           3D\
\
 38 38  0  0  1  0  0  0  0  0999 V2000\
    0.1070    0.8130    1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1940    1.5830    2.6420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6720    0.0430    1.9070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0190    0.3420    2.3070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3480    1.4150    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5330    2.3960    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7510    2.8510   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4440    1.8870    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3310    3.2070    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8050    2.2100    0.0700 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.9810    2.9720    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0510    1.4710   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3610    0.9380    0.7220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8810    0.7370   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2040    2.4110   -0.6200 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.2700    3.2540    0.0790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5380    1.6920   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7690    0.6640   -1.5950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9890    0.3750   -2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9980    0.0050   -1.6350 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1480   -0.7880   -2.3610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0070    0.3770   -0.7490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8170    1.4050    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9380    1.7770    1.1200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1690    0.9290    1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8280    2.0480    0.5420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6070    2.8880    1.9470 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.3910    3.0690    2.4930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5700    2.0520    0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4050    2.8490    0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2160   -0.2630   -0.7750 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2010   -0.9410   -1.4720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9320    2.9670   -1.9100 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7740    3.3030   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7170    0.3030   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0420   -0.4860   -0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6630   -0.1750   -0.1860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8400    0.7000   -1.4820 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  5 35  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 33  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 29  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  2  0  0  0  0\
 22 31  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 29  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 29 30  1  0  0  0  0\
 31 32  1  0  0  0  0\
 33 34  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 35 38  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1ccc(cc1CO)C(O)CNC(C)(C)C\
\
>  <name>\
salbutamol\
\
>  <CAS NO>\
18559-94-9\
\
>  <logBB>\
-1.165\
\
$$$$\
\
  MOE2010           3D\
\
 23 23  0  0  0  0  0  0  0  0999 V2000\
    0.2740    0.1850    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2820   -0.6540    0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3930    1.1800   -0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4670    1.1100   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3140    2.2660   -0.7260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2250    3.0250   -1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6940    2.3560   -0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3680    1.3580    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6530    0.2720    0.7040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1580   -0.5000    1.2810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8280    1.4390    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3370    2.4380    0.9090 O   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5310    0.3040    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0590   -0.4920   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9650    0.2110    0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4530    0.9580   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1790    0.4030    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4410   -1.1730   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7480   -2.0790   -0.5460 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.7650   -1.3350    0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9600   -2.2570   -0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3840    3.4060   -1.0700 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7570    4.0530   -1.4330 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  9  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 22  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 11  1  0  0  0  0\
  9 10  1  0  0  0  0\
 11 12  2  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  2  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 22 23  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1ccccc1C(=O)NCC(O)=O\
\
>  <name>\
Salicyluric acid\
\
>  <CAS NO>\
487-54-7\
\
>  <logBB>\
-0.44\
\
$$$$\
\
  MOE2010           3D\
\
 16 16  0  0  0  0  0  0  0  0999 V2000\
    0.0810    0.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1180   -0.6660    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1100   -1.7480    0.2720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3340    0.0190    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2640   -0.5280    0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3540    1.4050    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3020    1.9370    0.0380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1620    2.1120   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2050    3.1890   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0560    1.4280   -0.1720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2130    2.1180   -0.3990 O   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0180    3.0690   -0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3290   -0.7420   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4880   -1.8030   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2690   -0.2110    0.7940 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0360   -0.8150    0.7300 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1 10  2  0  0  0  0\
  1 13  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 13 14  2  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
M  END\
>  <SMILES>\
Oc1ccccc1C(O)=O\
\
>  <name>\
Salicylic acid\
\
>  <CAS NO>\
69-72-7\
\
>  <logBB>\
-1.1203\
\
$$$$\
\
  MOE2010           3D\
\
 11 10  0  0  0  0  0  0  0  0999 V2000\
    0.0860    0.1990    0.0990 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1330   -0.7250    0.5090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9540    0.6630   -0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1230    0.7590   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4800   -0.2360    0.3500 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8650    0.8220   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8390    1.7640    0.4360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8020    0.3110    0.1200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8510    1.0270   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3030    1.9240   -0.6360 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3900    2.3350   -0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 10  2  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
M  END\
>  <SMILES>\
S(C(N)=N)C\
\
>  <name>\
S-methylisothiourea\
\
>  <CAS NO>\
2986-19-8\
\
>  <logBB>\
-0.602\
\
$$$$\
\
  MOE2010           3D\
\
 33 33  0  0  1  0  0  0  0  0999 V2000\
    0.6190    0.4410   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1460   -0.0200   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1140    0.4410   -1.7550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4570   -0.1970   -1.2390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0900    1.8490   -0.6420 C   0  0  3  0  0  0  0  0  0  0  0  0\
    1.6190    2.2930   -1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9140    1.9370    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2330    1.2540    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5330    1.3060    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1370    0.2050    0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4770    2.0790   -0.2500 S   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9120    1.0440    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6830    0.0010   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0920    1.1090    1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1560    1.4970   -0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9730    1.4380   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3940    2.5380   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2930    0.6540   -0.2530 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1450   -0.0730    0.4300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5380    0.7950   -0.8100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4630   -0.1140   -0.3510 N   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4040   -0.0560   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2920   -1.1700    0.6160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.0000   -0.7630    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5390   -1.8880    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.2350   -1.7090    0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7610    1.7280   -1.6920 N   0  0  0  0  0  0  0  0  0  0  0  0\
   10.9840    1.8410   -2.2180 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0540    1.9170   -2.6580 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3550    2.6730    1.5150 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1880    3.0950    0.9340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4970    3.7540    1.4900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0710    2.6900   -0.2710 N   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5 33  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 30  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 27  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 27 28  1  0  0  0  0\
 28 29  3  0  0  0  0\
 30 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  2  0  0  0  0\
M  END\
>  <SMILES>\
S(CC1=NC=NC1C)CCN\\C(=N\\C#N)\\NC\
\
>  <name>\
cimetidine\
\
>  <CAS NO>\
51481-61-9\
\
>  <logBB>\
-1.42\
\
$$$$\
\
  MOE2010           3D\
\
 14 13  0  0  0  0  0  0  0  0999 V2000\
   -0.0340   -0.2000   -0.1510 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1010    0.8100   -0.1520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8900   -0.7310   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1830   -0.7800   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5180    0.3440    0.0210 S   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9240   -0.7960    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9560   -1.4480   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8200   -1.4360    1.0190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2240   -0.0190    0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3970    0.6000   -0.6530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2590    0.6130    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2540   -0.9070    0.3190 F   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3870   -2.0490   -0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4850   -2.5250   -0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 13  2  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
M  END\
>  <SMILES>\
S(CCF)C(N)=N\
\
>  <name>\
S-2fluoroethylisothiourea\
\
>  <logBB>\
-0.275\
\
$$$$\
\
  MOE2010           3D\
\
 52 54  0  0  1  0  0  0  0  0999 V2000\
   -1.9290   -0.7590    0.8770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7610   -1.1430   -0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0060   -0.7670    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4830   -1.4630    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3620    0.5810    1.0620 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9480    1.5450    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8270    1.1930   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4100    2.4990    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3810    1.8440    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0640    2.2480    1.5200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6280    2.4230    2.4940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4200    2.3800    1.1380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2480    2.6820    1.7640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4870    2.0460   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8400    1.9900   -1.2860 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9580    0.9250   -0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4360   -0.0040   -0.0770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2250    1.4240    0.6080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.2260    0.6080   -1.1250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9640    0.1290   -2.0760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.7730    1.5340   -1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0680   -0.2890   -0.3500 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -9.7150   -0.5760    0.5690 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.2660   -0.7750   -0.7480 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.1150   -1.6810   -0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.2760   -1.8360   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.4940   -2.6810   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.9700   -2.9250   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.2550   -3.6390   -0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.4450   -1.8660    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.6070   -2.1440    1.4530 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.0500   -2.9520    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.4910   -1.3950    2.2320 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.6070   -1.6210    3.2890 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.2280   -0.3620    1.6570 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.9170    0.2190    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.0850   -0.0790    0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -17.6630    0.7230   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.2010   -0.8270   -0.4810 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.1060   -0.5940   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.0490   -1.0390   -2.0790 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.6530   -0.8670   -2.9610 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.8470   -0.4030   -1.9300 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.4470    0.2450   -2.5920 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.8110   -2.3280    1.1250 N   0  3  0  0  0  0  0  0  0  0  0  0\
  -12.4820   -3.3210    1.4300 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8840   -1.8590    1.8050 O   0  5  0  0  0  0  0  0  0  0  0  0\
   -4.2450    1.7230   -0.6570 O   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0920    0.5300    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5420   -0.1570    1.6160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3800    0.2060   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5370    1.5140    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 49  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 48  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 48  1  0  0  0  0\
 15 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  2  0  0  0  0\
 24 43  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 45  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 41  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 39  2  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  2  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  2  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 45 46  2  0  0  0  0\
 45 47  1  0  0  0  0\
 49 50  1  0  0  0  0\
 49 51  1  0  0  0  0\
 49 52  1  0  0  0  0\
M  CHG  1  45   1\
M  CHG  1  47  -1\
M  END\
>  <SMILES>\
S(CCNc1[nH]cc(Cc2ccccc2)c1[N+](=O)[O-])c1oc(cc1)CN(C)C\
\
>  <name>\
BBCPD60\
\
>  <CAS NO>\
112598-43-3\
\
>  <logBB>\
-0.73\
\
$$$$\
\
  MOE2010           3D\
\
 39 40  0  0  1  0  0  0  0  0999 V2000\
   -1.0970    0.8930    0.7620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9830    0.2640    1.6520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4440    0.5000   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7270    1.8970    0.9990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4850    0.9520    0.2980 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9560   -0.4000   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2270   -0.8700   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0190   -1.0400    0.8280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2580   -0.3900   -0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7330    0.3070   -1.8800 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1870    1.0510   -2.4420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0550   -0.1490   -2.0990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7390    0.1750   -2.8700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3100   -1.0950   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7360   -2.0390   -0.8200 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9370   -0.6980   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5830   -0.0390    0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0000   -0.1000   -1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.3210   -1.2480   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  -10.2650   -1.8630    0.6710 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.2360   -0.1410   -0.0100 N   0  0  3  0  0  0  0  0  0  0  0  0\
  -10.8410    0.8040   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.5510   -0.2590    0.2760 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.5010    0.7170    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.7380    0.0600    0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.6890    0.5240    1.0040 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.5090   -1.2940    0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.1720   -2.1420    0.7760 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.1820   -1.4750    0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.7340   -2.3690    0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.2570    2.1350    0.5380 N   0  3  0  0  0  0  0  0  0  0  0  0\
  -12.1020    2.5250    0.3080 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.2280    2.8630    0.7780 O   0  5  0  0  0  0  0  0  0  0  0  0\
   -5.2170   -1.2470   -0.3300 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3300    1.5460    1.3410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9690    2.5480    1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3620    1.6740    0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3450    0.9400    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 36  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 35  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 35  1  0  0  0  0\
 15 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  2  0  0  0  0\
 24 30  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 32  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 32 33  2  0  0  0  0\
 32 34  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 36 39  1  0  0  0  0\
M  CHG  1  32   1\
M  CHG  1  34  -1\
M  END\
>  <SMILES>\
S(CCNc1[nH]ccc1[N+](=O)[O-])c1oc(cc1)CN(C)C\
\
>  <name>\
BBCPD17\
\
>  <CAS NO>\
74188-86-6\
\
>  <logBB>\
-1.12\
\
$$$$\
\
  MOE2010           3D\
\
 48 51  0  0  1  0  0  0  0  0999 V2000\
   -0.0330    1.5360   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2900    2.1700    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5510    1.5660    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5860    0.0450    0.0370 C   0  0  1  0  0  0  0  0  0  0  0  0\
   -1.2610   -0.5830    0.6570 C   0  0  1  0  0  0  0  0  0  0  0  0\
   -1.3030   -2.0750    0.5600 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.0580   -2.7020    1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -5.3040   -4.3850    1.2550 S   0  0  0  0  0  0  0  0  0  0  0  0\
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   -3.8170   -0.5310    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -2.1930    4.4170    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1090    3.5400   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2540    3.7410   -0.0400 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9170    2.5300   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6320   -0.2450   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    0.1290   -2.3960    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7230   -4.6870    1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2980   -4.5590   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -2.5160   -3.6950    1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4170   -2.3990    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -5.9410   -2.0830    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5180   -4.2960    3.3430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5800   -3.9560    1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0780   -5.6210    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8460   -0.1830    1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7360   -0.1720    0.2670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1630   -0.3200   -1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9280   -0.2410    0.5910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6640    2.0500    0.0390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3460    4.4760    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0660    5.4940   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7020    4.6460   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9980    2.4950   -0.0690 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1 16  1  0  0  0  0\
  1 22  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2 20  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3 17  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4 15  1  0  0  0  0\
  4 23  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 16  1  0  0  0  0\
  5 24  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 10  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 25  1  0  0  0  0\
  7 26  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 27  1  0  0  0  0\
  8 28  1  0  0  0  0\
  9 29  1  0  0  0  0\
  9 30  1  0  0  0  0\
  9 31  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 32  1  0  0  0  0\
 10 33  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 15  1  0  0  0  0\
 11 34  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 35  1  0  0  0  0\
 12 36  1  0  0  0  0\
 13 14  1  0  0  0  0\
 14 37  1  0  0  0  0\
 14 38  1  0  0  0  0\
 14 39  1  0  0  0  0\
 15 40  1  0  0  0  0\
 15 41  1  0  0  0  0\
 16 42  1  0  0  0  0\
 16 43  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 44  1  0  0  0  0\
 18 19  2  0  0  0  0\
 18 45  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 46  1  0  0  0  0\
 20 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 47  1  0  0  0  0\
 22 48  1  0  0  0  0\
M  END\
>  <SMILES>\
S(C[C@H]1C[C@@H]2[C@@H](N(C1)CCC)Cc1c3c2cccc3[nH]c1)C\
\
>  <name>\
Pergolide\
\
>  <CAS NO>\
66104-22-1\
\
>  <logBB>\
0.3\
\
$$$$\
\
  MOE2010           3D\
\
 47 49  0  0  0  0  0  0  0  0999 V2000\
    0.9530   -0.6200   -1.0270 O   0  5  0  0  0  0  0  0  0  0  0  0\
    1.8980   -0.5780   -0.0590 N   0  3  0  0  0  0  0  0  0  0  0  0\
    1.5450   -0.1040    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9870    0.1080   -0.5690 O   0  5  0  0  0  0  0  0  0  0  0  0\
    2.2880   -1.8940    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6160   -2.8790    0.8880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4880   -4.0810    1.0340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6100   -4.3550    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0930   -4.9380    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8000   -3.6950    0.4670 N   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6290   -2.4680    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5460   -1.6640   -0.5580 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0970   -0.7020   -0.7480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8910   -1.9820   -0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9620   -1.9330   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1410   -3.0080   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8700   -0.9980   -0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6630    0.0210   -0.6490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7650   -1.0180    0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5900   -1.4370   -0.7390 S   0  0  0  0  0  0  0  0  0  0  0  0\
    9.4580   -0.1080    0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.2210    0.8470   -0.3190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0940   -0.0650    1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.9590   -0.3050    0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.7180    0.5670   -0.5300 N   0  0  0  0  0  0  0  0  0  0  0  0\
   13.0590    0.3940   -0.4990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.6280    1.1080   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.6950   -0.6050    0.2180 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.7750   -0.6960    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9070   -1.4840    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.3640   -2.2830    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.5230   -1.3360    0.9370 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8980   -2.0190    1.5050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1960   -2.8750    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1610   -3.1440    2.4090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2360   -1.8680    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6750   -3.8130    0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0860   -5.0430    1.0770 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8030   -5.3300    2.0870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8550   -5.9190    0.3100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1640   -6.8730    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2210   -5.5740   -0.9900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8150   -6.2590   -1.5880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8190   -4.3540   -1.5280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0970   -4.0840   -2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0480   -3.4780   -0.7640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7210   -2.5330   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 11  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 34  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 32  2  0  0  0  0\
 25 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 34 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 46  2  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 42 43  1  0  0  0  0\
 42 44  2  0  0  0  0\
 44 45  1  0  0  0  0\
 44 46  1  0  0  0  0\
 46 47  1  0  0  0  0\
M  CHG  1   1  -1\
M  CHG  1   2   1\
M  CHG  1   4  -1\
M  END\
>  <SMILES>\
S(Cc1ncccc1)CCNC1=NCC(Cc2ccccc2)=C1[NH+]([O-])[O-]\
\
>  <name>\
BBcpd14\
\
>  <CAS NO>\
112598-32-0\
\
>  <logBB>\
-0.12\
\
$$$$\
\
  MOE2010           3D\
\
 33 34  0  0  1  0  0  0  0  0999 V2000\
    0.5410    1.1710   -1.8000 O   0  5  0  0  0  0  0  0  0  0  0  0\
   -0.1280    1.6930   -0.8990 N   0  3  0  0  0  0  0  0  0  0  0  0\
    0.5800    2.4810    0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0310    3.1390    1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0610    3.2090    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1230    3.8200    1.6190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9620    4.4770    2.4860 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2910    3.6380    1.0810 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0460    2.6840   -0.0340 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.2960    3.1820   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8040    1.4420    0.1130 N   0  0  3  0  0  0  0  0  0  0  0  0\
    2.5510    0.8350   -0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2530    1.6830    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5600    2.2890    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5090    2.2290   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9960    0.3430    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7770   -0.1950    1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6780   -0.2780   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7970    0.5970   -0.0240 S   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3000   -1.1500   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9150   -1.6860    0.7250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8460   -1.5970   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7970   -1.3230   -0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5060   -0.9310   -1.3580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.9980   -0.4790   -2.2040 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8850   -1.1230   -1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.4570   -0.8210   -2.2630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.5200   -1.6990   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.5920   -1.8600   -0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.7430   -2.0630    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1900   -2.5160    1.6670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.4040   -1.8930    0.8500 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3540    1.5840   -0.7700 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 33  2  0  0  0  0\
  3  4  2  0  0  0  0\
  3  9  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 32  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
M  CHG  1   1  -1\
M  CHG  1   2   1\
M  END\
>  <SMILES>\
S(Cc1ncccc1)CCNC1N=CC=C1[N+](=O)[O-]\
\
>  <name>\
BBCPD13\
\
>  <CAS NO>\
112598-30-8\
\
>  <logBB>\
-0.66\
\
$$$$\
\
  MOE2010           3D\
\
 60 63  0  0  0  0  0  0  0  0999 V2000\
    1.3720    0.6540    1.0100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4980    1.2700    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9750    0.6840   -0.2490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5550    1.3290   -1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1050   -0.1050   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6280   -0.9380    0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7590   -1.7280    0.2220 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1680   -2.3690    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3750   -1.7050   -1.0400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6110   -2.5350   -1.3060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5190   -3.4750   -0.7440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6160   -2.8210   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9220   -1.8810   -0.9650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1200   -0.6420   -0.4950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3200    0.0630   -0.2990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.3690   -0.1750   -0.2180 N   0  0  0  0  0  0  0  0  0  0  0  0\
    9.4590    0.7690    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.4620   -0.9700   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3900   -2.1840   -0.8570 N   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1580   -2.7180   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0370   -3.8520   -1.6380 O   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6360   -0.3670   -0.0490 N   0  0  0  0  0  0  0  0  0  0  0  0\
   11.6320    0.5960    0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9190   -1.0530   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.8340   -2.0100    0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.1760   -1.2610   -1.1420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.0020   -0.1960    0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.7080    0.0600    1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.1320    0.7370   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.5860   -1.0890    0.6050 S   0  0  0  0  0  0  0  0  0  0  0  0\
   16.5690    0.1560    1.4960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.0610    0.4080    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.6280    1.0630    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   17.9260   -0.3560    1.7990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   18.9480    0.1500    1.0510 O   0  0  0  0  0  0  0  0  0  0  0  0\
   20.0970   -0.4450    1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0\
   19.8170   -1.3090    2.5240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   20.5350   -1.9110    3.0640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   18.4170   -1.2540    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.8320   -1.8040    3.4470 H   0  0  0  0  0  0  0  0  0  0  0  0\
   21.3590   -0.0450    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   22.2160   -0.2180    1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   21.3050    1.0400    0.6380 H   0  0  0  0  0  0  0  0  0  0  0  0\
   21.5510   -0.7250   -0.4960 N   0  0  0  0  0  0  0  0  0  0  0  0\
   21.8540   -2.1480   -0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   21.0190   -2.6790    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   22.7530   -2.3100    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   22.0070   -2.6280   -1.2980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   22.6310   -0.0780   -1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0\
   22.7580   -0.5510   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0\
   22.3920    0.9730   -1.4360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   23.5880   -0.1240   -0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8500   -0.8730   -2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3140   -0.8310   -3.0190 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7270   -0.0840   -1.7790 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3420    0.5520   -2.5730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0080   -0.9560    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3960   -1.5890    2.5500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8870   -0.1640    2.0100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4160   -0.1870    2.9900 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  2  0  0  0  0\
  1 59  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 55  2  0  0  0  0\
  6  7  2  0  0  0  0\
  6 57  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 53  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  2  0  0  0  0\
 13 20  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  2  0  0  0  0\
 18 22  1  0  0  0  0\
 19 20  1  0  0  0  0\
 20 21  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 24 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 27 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 39  2  0  0  0  0\
 35 36  1  0  0  0  0\
 36 37  2  0  0  0  0\
 36 41  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 39 40  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 41 44  1  0  0  0  0\
 44 45  1  0  0  0  0\
 44 49  1  0  0  0  0\
 45 46  1  0  0  0  0\
 45 47  1  0  0  0  0\
 45 48  1  0  0  0  0\
 49 50  1  0  0  0  0\
 49 51  1  0  0  0  0\
 49 52  1  0  0  0  0\
 53 54  1  0  0  0  0\
 53 55  1  0  0  0  0\
 55 56  1  0  0  0  0\
 57 58  1  0  0  0  0\
 57 59  2  0  0  0  0\
 59 60  1  0  0  0  0\
M  END\
>  <SMILES>\
S(Cc1oc(cc1)CN(C)C)CCNC1=NC(=O)C(=CN1)Cc1cc2c(cc1)cccc2\
\
>  <name>\
SKF-93619\
\
>  <CAS NO>\
145459-26-3\
\
>  <logBB>\
-1.3\
\
$$$$\
\
  MOE2010           3D\
\
 56 58  0  0  0  0  0  0  0  0999 V2000\
    0.9930   -0.7350    0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0870   -0.1320    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8400   -1.4220   -0.6550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1480   -1.3320    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1770    0.1510   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5520    1.0910    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0010    1.1950    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6560    1.9000    0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9650    2.6340    1.3780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3570    1.7580   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5810    2.5830   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6460    2.7360   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.4310    3.5810   -0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8840    2.0180   -0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0890    0.8490    0.2620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.3020    0.1380    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3320    0.4660    0.6680 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4290   -0.4280    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.4090    1.2760    0.4600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.5790    0.7620    0.9450 N   0  0  0  0  0  0  0  0  0  0  0  0\
   10.5840   -0.1490    1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.8410    1.4790    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0420    1.7150   -0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.7510    2.4230    1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9760    0.6400    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.0870   -0.3050    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.7450    0.3810    2.4850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.5660    1.5280    1.4470 S   0  0  0  0  0  0  0  0  0  0  0  0\
   14.9370    1.4920   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.1740    2.0570   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.9100    0.4550   -0.6870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.2630    2.0920   -0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.7200    3.3910   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0\
   16.1290    4.2820   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   18.0970    3.3140   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0\
   18.7870    4.1350   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   18.4000    1.9720   -1.0880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   19.6500    1.2260   -1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   20.3290    1.8650   -1.9850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   19.3670    0.3950   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   20.3250    0.6910   -0.2080 N   0  0  0  0  0  0  0  0  0  0  0  0\
   21.3600   -0.2670   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   22.1340    0.1950   -1.2300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   20.9200   -1.1030   -1.1600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   21.8430   -0.7010    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   20.9230    1.7550    0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   21.6520    2.3470    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   21.4310    1.3320    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   20.1580    2.4320    0.9960 H   0  0  0  0  0  0  0  0  0  0  0  0\
   17.2800    1.2240   -0.8690 O   0  0  0  0  0  0  0  0  0  0  0  0\
    9.3280    2.4280   -0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1040    2.8740   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9700    3.9450   -1.1770 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9040    0.7920   -1.4540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4040    0.6220   -2.4040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8400   -0.0100   -1.2310 N   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 56  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 54  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 52  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 51  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 25 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
 32 33  2  0  0  0  0\
 32 50  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  2  0  0  0  0\
 37 38  1  0  0  0  0\
 37 50  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 38 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 46  1  0  0  0  0\
 42 43  1  0  0  0  0\
 42 44  1  0  0  0  0\
 42 45  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 46 49  1  0  0  0  0\
 51 52  1  0  0  0  0\
 52 53  2  0  0  0  0\
 54 55  1  0  0  0  0\
 54 56  1  0  0  0  0\
M  END\
>  <SMILES>\
S(Cc1oc(cc1)CN(C)C)CCNC1=NC(=O)C(=CN1)Cc1ccc(nc1)C\
\
>  <name>\
Lupitidine\
\
>  <CAS NO>\
83903-06-4\
\
>  <logBB>\
-1.06\
\
$$$$\
\
  MOE2010           3D\
\
 42 43  0  0  1  0  0  0  0  0999 V2000\
   -1.5840   -0.4860    1.5120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2220   -1.3500    2.0810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7820    0.3320    2.2140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7650   -0.1840    0.8510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7710   -0.8440    0.7320 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8310   -1.3150    1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6990   -1.6780    1.0690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1660   -0.5310    2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4780   -2.1650    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2150    0.3140   -0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3640    0.7140   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5690    1.1260    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2630   -0.0490   -1.0600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5360    0.3430   -0.7670 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3390   -0.1240   -1.7660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7890    0.1510   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9450    1.0710   -1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2380    0.2820   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6170   -1.2310   -0.7810 S   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2990   -0.5360   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.6430   -0.3360   -1.7290 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2630    0.4120   -0.1600 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.2470   -1.5160   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.2640   -2.4580   -0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.8890   -1.7260    1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.5970   -0.9400    0.0490 N   0  0  3  0  0  0  0  0  0  0  0  0\
  -12.5590   -0.0720    0.5900 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.5380   -1.8390    0.7180 C   0  0  3  0  0  0  0  0  0  0  0  0\
  -13.2130   -2.0480    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.9290   -1.3270    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.2880   -0.1260    1.4020 N   0  3  0  0  0  0  0  0  0  0  0  0\
  -14.3840    0.4680    2.0040 O   0  5  0  0  0  0  0  0  0  0  0  0\
  -16.4700    0.2400    1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.8240   -2.0940    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -16.8850   -2.0020   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.9510   -3.1850   -0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.3920   -4.0270   -0.8700 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.6910   -3.1320   -0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5800   -0.7790   -2.7140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9520   -1.2510   -3.6130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2410   -0.7310   -2.2580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3670   -1.1590   -2.7280 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 41  2  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 39  2  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 38  1  0  0  0  0\
 30 31  1  0  0  0  0\
 30 34  2  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  2  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
M  CHG  1  31   1\
M  CHG  1  32  -1\
M  END\
>  <SMILES>\
S(Cc1oc(cc1)CN(C)C)CCNC1N=CC=C1[N+](=O)[O-]\
\
>  <name>\
compound 35\
\
>  <logBB>\
-1.12\
\
$$$$\
\
  MOE2010           3D\
\
 43 43  0  0  1  0  0  0  0  0999 V2000\
    0.7710   -0.0680    0.8660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2880    0.0450    1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8480   -0.2130   -0.2160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1450   -0.9610    1.3760 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4990    1.1030    1.2820 N   0  0  3  0  0  0  0  0  0  0  0  0\
    0.9470    1.8400    1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8490    1.3820    1.1580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3970    2.5350    1.6010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4370    2.8140    1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6320    3.5770    2.2400 N   0  3  0  0  0  0  0  0  0  0  0  0\
    1.4110    3.4330    2.4030 O   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2800    4.5720    2.5900 O   0  5  0  0  0  0  0  0  0  0  0  0\
    3.6570    0.4310    0.5520 N   0  0  3  0  0  0  0  0  0  0  0  0\
    3.1530   -0.3950    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0890    0.4790    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.6160    0.5960    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3150    1.3500   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5580   -0.7990   -0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3350   -1.6700    0.2310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0370   -0.9220   -1.3510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3500   -0.7220   -0.7000 S   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5800   -2.3780   -1.4210 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1560   -3.1290   -0.7460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0400   -2.4300   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0190   -2.6500   -1.6380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6950   -3.2030   -0.5900 O   0  0  0  0  0  0  0  0  0  0  0  0\
   10.9940   -3.3410   -0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.1480   -2.9080   -2.2790 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0720   -2.9010   -2.8390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8730   -2.4640   -2.7050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.6130   -2.0460   -3.6670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.9320   -3.8980    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.5310   -4.6650   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.3750   -4.4120    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.8300   -2.8710    0.5980 N   0  0  0  0  0  0  0  0  0  0  0  0\
   13.8870   -3.5100    1.3850 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.4810   -4.1840    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   13.4860   -4.0840    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.5820   -2.7580    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0940   -1.9190    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.7780   -1.1720    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.3580   -1.3580    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.5750   -2.4120    2.2650 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 13  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  2  0  0  0  0\
 10 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 30  2  0  0  0  0\
 26 27  1  0  0  0  0\
 27 28  2  0  0  0  0\
 27 32  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 30 31  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 32 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
 35 40  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 36 39  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
M  CHG  1  10   1\
M  CHG  1  12  -1\
M  END\
>  <SMILES>\
S(Cc1oc(cc1)CN(C)C)CCN\\C(\\NC)=C\\[N+](=O)[O-]\
\
>  <name>\
Ranitidine\
\
>  <CAS NO>\
66357-35-5\
\
>  <logBB>\
-1.23\
\
$$$$\
\
  MOE2010           3D\
\
  7  6  0  0  0  0  0  0  0  0999 V2000\
   -0.0200    1.6060    0.0110 S   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0010    0.0560    0.0030 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0410    3.1560    0.0190 F   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5300    1.6270   -0.0040 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5700    1.5850    0.0260 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0350    1.6140   -1.5390 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0050    1.5980    1.5610 F   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  1  6  1  0  0  0  0\
  1  7  1  0  0  0  0\
M  END\
>  <SMILES>\
S(F)(F)(F)(F)(F)F\
\
>  <name>\
Sulphur hexafluoride\
\
>  <CAS NO>\
2551-62-4\
\
>  <logBB>\
0.375\
\
$$$$\
\
  MOE2010           3D\
\
 39 40  0  0  0  0  0  0  0  0999 V2000\
   -0.8150   -0.2620    0.7150 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0300   -0.0920    0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8630    0.1450   -0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5700   -1.0420    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7640    1.0260    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8620    0.7780    1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1590    1.9410    0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1220    1.2830    0.2500 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2390    0.5510    0.6820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1180   -0.1930    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5100    0.7580    0.1260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5800    0.0020    0.5850 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5110    0.1950    0.2200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4620   -0.7210    1.2780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6560    1.7260   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5380    2.4480   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.6370    3.1860   -2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2820    2.2290   -0.7660 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4290    2.8010   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2270    2.0530   -1.6920 S   0  0  0  0  0  0  0  0  0  0  0  0\
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  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
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 20 21  1  0  0  0  0\
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 26 28  2  0  0  0  0\
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 31 36  1  0  0  0  0\
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 32 35  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 36 39  1  0  0  0  0\
M  END\
>  <SMILES>\
S(c1ccc(cc1N)CCF)c1ccccc1N(C)C\
\
>  <name>\
AFE\
\
>  <logBB>\
0.548\
\
$$$$\
\
  MOE2010           3D\
\
 53 56  0  0  1  0  0  0  0  0999 V2000\
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  1 18  1  0  0  0  0\
  1 21  1  0  0  0  0\
  2  3  1  0  0  0  0\
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  3 39  1  0  0  0  0\
  4  5  1  0  0  0  0\
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  5  7  1  0  0  0  0\
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 16 44  1  0  0  0  0\
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 20 33  1  0  0  0  0\
 21 22  1  0  0  0  0\
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 28 30  1  0  0  0  0\
 29 50  1  0  0  0  0\
 29 51  1  0  0  0  0\
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 33 34  1  0  0  0  0\
 34 35  2  0  0  0  0\
 34 36  1  0  0  0  0\
 36 53  1  0  0  0  0\
M  END\
>  <SMILES>\
S1\\C(\\SC1C(=O)N[C@@]1(OC)[C@H]2SCC(CSc3nnnn3C)=C(N2C1=O)C(O)=O)=C(/C(=O)N)\\C(O)=O\
\
>  <name>\
Cefotetan\
\
>  <CAS NO>\
69712-56-7\
\
>  <logBB>\
-1.89\
\
$$$$\
\
  MOE2010           3D\
\
 48 51  0  0  1  0  0  0  0  0999 V2000\
    1.9790    1.0270    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.1930    0.4450    2.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    9.8090    2.5790    2.1870 H   0  0  0  0  0  0  0  0  0  0  0  0\
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 44 45  1  0  0  0  0\
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 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
M  END\
>  <SMILES>\
S1c2c(N(c3c1cccc3)CCC1CCCNC1)cc(SC)cc2\
\
>  <name>\
Northioridazine\
\
>  <CAS NO>\
10538-32-6\
\
>  <logBB>\
0.75\
\
$$$$\
\
  MOE2010           3D\
\
 53 56  0  0  1  0  0  0  0  0999 V2000\
    0.5730   -0.3190   -1.2110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0700    0.1260   -0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1980    0.4400   -1.6910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1910   -0.5730   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3570   -1.5050   -0.8430 N   0  0  3  0  0  0  0  0  0  0  0  0\
    0.4250   -2.5950   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2610   -2.7740   -1.3390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1890   -2.3220    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1620   -3.8990   -0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4440   -4.6820    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6750   -4.2370   -1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1690   -3.7150    0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7550   -4.6310    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6410   -3.5300    1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0940   -2.5430    0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7530   -2.8100   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7320   -2.3970    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3230   -1.2450    0.2580 C   0  0  3  0  0  0  0  0  0  0  0  0\
    1.7660   -0.9380    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3100   -0.1070   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7470    0.8130   -0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8310   -0.3520   -1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3510    0.1980    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9730   -0.6880    1.1120 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8660    0.3230    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1510    1.3870    0.6090 N   0  0  3  0  0  0  0  0  0  0  0  0\
    4.5370    2.6630    0.7230 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5670    2.9450    1.7050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2670    2.2000    2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9730    4.2070    1.8160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2320    4.3890    2.5900 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3340    5.2260    0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8740    6.2070    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2930    4.9830   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5670    5.7890   -0.7090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8980    3.7190   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0790    3.5060   -1.4610 S   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9800    2.0780   -0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4420    1.1780    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2600    0.1030    0.4580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9420   -0.5710    1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5250   -0.0960   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0310    0.7830   -1.0550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.0200    0.6470   -1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2550    1.8710   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6540    2.5660   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.5220   -1.4640    0.4210 S   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8760   -0.9720    0.5820 O   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8300   -2.1190    1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0\
    9.4860   -2.5650   -0.9690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.0670   -3.4540   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4510   -2.8460   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9330   -2.0710   -1.8330 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 18  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 39  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 36  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 45  2  0  0  0  0\
 39 40  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 42 43  2  0  0  0  0\
 42 47  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 45 46  1  0  0  0  0\
 47 48  2  0  0  0  0\
 47 49  2  0  0  0  0\
 47 50  1  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
 50 53  1  0  0  0  0\
M  END\
>  <SMILES>\
S1c2c(N(c3c1cccc3)CCC1N(CCCC1)C)cc(S(=O)(=O)C)cc2\
\
>  <name>\
Sulforidazine\
\
>  <CAS NO>\
14759-06-9\
\
>  <logBB>\
0.18\
\
$$$$\
\
  MOE2010           3D\
\
 52 55  0  0  1  0  0  0  0  0999 V2000\
    2.0050   -1.2110    2.7770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8720   -1.7960    3.1060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2460   -0.1470    2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1930   -1.3730    3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5800   -1.5720    1.4210 N   0  0  3  0  0  0  0  0  0  0  0  0\
    0.9860   -2.9210    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1640   -2.9460    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7280   -3.6620    1.7790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4140   -3.3220    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0060   -4.3380    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4160   -2.6560   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4860   -3.2580   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0480   -3.4630   -1.9560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2410   -4.0330   -0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1530   -1.8880   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4360   -1.1370   -1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9730   -1.9200   -1.6990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6780   -1.4840    0.4230 C   0  0  3  0  0  0  0  0  0  0  0  0\
    3.4730   -2.1880    0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2910   -0.0620    0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4990    0.6700    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7150    0.1920    1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4230    0.0880   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0720   -0.7830   -0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0530    0.0150   -1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1440    1.3660   -0.4630 N   0  0  3  0  0  0  0  0  0  0  0  0\
    4.4440    2.5740   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4250    2.6540   -1.6940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1430    1.7910   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7490    3.8510   -1.9570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9710    3.8760   -2.7160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0760    5.0040   -1.2570 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5530    5.9340   -1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0810    4.9590   -0.2970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3270    5.8670    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7670    3.7610   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0020    3.8050    1.2530 S   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9730    2.3680    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4650    1.3160    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3420    0.2500   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0360   -0.5440   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6430    0.1920    0.2810 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.1070    1.2310    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1150    1.2200    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.2770    2.3140    1.3590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6550    3.1240    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7380   -1.1920   -0.1150 S   0  0  3  0  0  0  0  0  0  0  0  0\
    8.9470   -2.1070   -1.0030 O   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7720   -1.9430    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3150   -2.8890    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7530   -2.1360    1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2880   -1.2820    2.2320 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 18  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 20 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 39  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 36  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 36 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 45  2  0  0  0  0\
 39 40  2  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 42 43  2  0  0  0  0\
 42 47  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 45 46  1  0  0  0  0\
 47 48  2  0  0  0  0\
 47 49  1  0  0  0  0\
 49 50  1  0  0  0  0\
 49 51  1  0  0  0  0\
 49 52  1  0  0  0  0\
M  END\
>  <SMILES>\
S1c2c(N(c3c1cccc3)CCC1N(CCCC1)C)cc(S(=O)C)cc2\
\
>  <name>\
Mesoridazine\
\
>  <CAS NO>\
5588-33-0\
\
>  <logBB>\
-0.36\
\
$$$$\
\
  MOE2010           3D\
\
 40 42  0  0  0  0  0  0  0  0999 V2000\
   -0.2740   -0.0870   -0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2620    1.0080   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6140   -0.4550    0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1720   -0.4100   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4930   -0.6410    0.3830 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6720   -0.1910   -0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5010   -0.3850   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8110    0.8930   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9550   -0.9290    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2230   -0.7000    1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7860   -2.0110   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1240   -0.5190   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9140   -0.7600   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1650    0.5740   -0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3850   -1.1440   -0.4320 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5140   -2.5530   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8710   -3.2750   -1.5840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2570   -2.7750   -2.3270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0140   -4.6610   -1.7130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5050   -5.1860   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8090   -5.3650   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9230   -6.4410   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4620   -4.6810    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.0800   -5.2420    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3240   -3.2880    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.1620   -2.5210    1.7080 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2340   -0.8260    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1920   -0.0020    1.7730 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.8470   -0.3990    2.5450 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3240    1.3310    1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0700    1.9610    1.8750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5070    1.8460    0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6210    2.8790    0.0860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5450    1.0310   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9700    1.4720   -1.0120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.3620   -0.3150    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5630   -0.2610    1.7960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6720    0.8210    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3950   -0.7600    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6570   -0.5810    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 37  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 36  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 25  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 36  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
M  END\
>  <SMILES>\
S1c2c(N(c3c1cccc3)CCCN(C)C)cccc2\
\
>  <name>\
Promazine\
\
>  <CAS NO>\
58-40-2\
\
>  <logBB>\
1.1367\
\
$$$$\
\
  MOE2010           3D\
\
 52 55  0  0  1  0  0  0  0  0999 V2000\
   -0.3300   -0.9460   -1.9890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3190    0.1130   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5720   -1.4190   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2580   -1.0110   -3.0800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5260   -1.6360   -1.5140 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7390   -1.0310   -2.0870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7140   -1.1230   -3.1800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7890    0.0410   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0180   -1.7230   -1.5750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8690   -1.1920   -2.0150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0430   -2.7540   -1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1150   -1.7080   -0.1010 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2830   -2.4610    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2220   -2.5520    1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2740   -3.4820   -0.0220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6150   -1.7750    0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6310   -0.7700    0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7370   -1.6570   -1.0260 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7830   -2.6150    0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7470   -2.6870    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.6150   -3.6280    0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0740   -2.0820    0.1180 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -9.4800   -0.8190    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.0980    0.1100   -0.2520 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2970   -0.2380   -1.9940 S   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.3280   -2.0300   -1.9690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.7710   -2.7780   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.9870   -4.1770   -0.8960 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6730   -5.0820    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4570   -5.6850    0.1570 F   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6820   -4.4720    1.4900 F   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5680   -6.1070    0.3920 F   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5900   -4.7930   -2.0160 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.7360   -5.8730   -2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.0440   -4.0450   -3.0950 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.5130   -4.5370   -3.9430 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.9370   -2.6630   -3.0610 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3380   -2.0810   -3.8880 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.5170    1.3600    0.2240 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.9860    2.0790   -0.4440 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.3370    1.6980    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.6700    2.6640    1.9310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.7340    0.7920    2.4290 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6010    1.0490    3.4770 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3080   -0.4520    1.9560 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8660   -1.1420    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8800   -2.2880    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8160   -3.3600    0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9020   -2.1900    1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6080   -1.5860   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5960   -0.5480    0.3130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7380   -2.0920    0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 50  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 47  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 27  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 45  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 39  2  0  0  0  0\
 25 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 37  2  0  0  0  0\
 27 28  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 33  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 32  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  2  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 39 40  1  0  0  0  0\
 39 41  1  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  2  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 45 46  1  0  0  0  0\
 47 48  1  0  0  0  0\
 47 49  1  0  0  0  0\
 47 50  1  0  0  0  0\
 50 51  1  0  0  0  0\
 50 52  1  0  0  0  0\
M  END\
>  <SMILES>\
S1c2c(N(c3c1cccc3)CCCN1CCN(CC1)C)c(ccc2)C(F)(F)F\
\
>  <CAS NO>\
1014987-54-2\
\
>  <logBB>\
1.44\
\
$$$$\
\
  MOE2010           3D\
\
 37 39  0  0  1  0  0  0  0  0999 V2000\
   -0.5950   -0.4360   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7160   -1.5240   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1440   -0.1100    0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1040   -0.1970   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8650    0.2320   -0.7910 N   0  0  3  0  0  0  0  0  0  0  0  0\
   -1.7120    1.2400   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8340   -0.0760    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0100   -1.1580    0.2980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4520    0.2420    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1510    0.6430   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5230    0.3500   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9790    1.7260   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2100    0.3040    1.0280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.2740   -0.7860    1.0720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8710    0.5920    2.0290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5010    0.9380    0.6870 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5370    0.1130    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7020   -1.2240    0.5900 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0670   -1.6610    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7190   -2.0370    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8170   -3.0640    0.4170 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.6080   -1.5280   -0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.3960   -2.1560   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.4950   -0.2010   -1.2600 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2070    0.1920   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4820    0.6210   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.4370    2.3070   -1.3180 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4690    3.0840   -0.0360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.5680    4.4810    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.2320    5.0410   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8180    5.1730    1.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.9020    6.2530    1.1010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9640    4.4720    1.8600 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3810    5.0020    2.6080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.8590    3.0810    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1970    2.5840    2.4520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5990    2.3510    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 37  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 26  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 37  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  2  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  2  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
M  END\
>  <SMILES>\
S1c2c(N(c3c1cccc3)CCCNC)cccc2\
\
>  <name>\
Desmonomethylpromazine\
\
>  <CAS NO>\
2095-20-7\
\
>  <logBB>\
0.59\
\
$$$$\
\
  MOE2010           3D\
\
 44 46  0  0  0  0  0  0  0  0999 V2000\
    0.5070   -0.8680    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5080   -1.2990   -0.8210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4610   -1.1130    0.6390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6600    0.6470    0.0910 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1200    1.0550   -0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5130    1.0930    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0350    1.0430   -0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1240    0.7220   -1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1220    2.1360   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1640    0.4210    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1180    0.8180    1.4090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0040   -1.1030    0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7850   -1.5260    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1460   -1.5500   -0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6300   -1.4960    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5420   -1.1760    2.0530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5280   -2.5870    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4690    0.7530   -0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7490    0.1810   -0.9770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3280    1.7800    0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8880    3.0230    1.2080 S   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5940    1.6830   -0.4490 N   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4590    2.8520   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.9810    3.7860   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6240    2.9260   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.7920    2.6870    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6190    2.6810    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.4360    3.5490   -0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.4840    1.3860   -0.3860 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.7120    1.4700   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5400    0.1880   -0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0040   -0.7250   -0.5950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3620    0.0130    0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1940    0.4160   -0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3160    0.4650   -1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5570   -0.4410   -0.6580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.7660    1.1830    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   11.0500    0.9890    1.6950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3510    0.9420    2.5200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.3980    0.8490    1.9020 N   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9390    0.9590    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0\
   13.9960    0.9010    0.4870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   11.9950    1.1620   -0.2550 N   0  0  0  0  0  0  0  0  0  0  0  0\
   12.1760    1.2750   -1.2440 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1 15  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  7 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 18  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  2  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 34  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 26 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 37  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
 37 38  2  0  0  0  0\
 37 43  1  0  0  0  0\
 38 39  1  0  0  0  0\
 38 40  1  0  0  0  0\
 40 41  2  0  0  0  0\
 41 42  1  0  0  0  0\
 41 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
M  END\
>  <SMILES>\
S=C(NC1CCCCC1)N1CCC(CC1)c1[nH]cnc1\
\
>  <name>\
Thioperamide\
\
>  <CAS NO>\
106243-16-7\
\
>  <logBB>\
-0.1603\
\
$$$$\
\
  MOE2010           3D\
\
 34 34  0  0  1  0  0  0  0  0999 V2000\
    0.4330    0.5550   -1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6900   -0.2040   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3660    0.0660   -2.0440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2500    1.2820   -1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8740    1.2490   -0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7650    1.7460    0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0650    2.0240   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0400    0.2540   -0.6630 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1860   -0.1650   -1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7350   -0.5710   -0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3650    0.8640   -0.1370 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -3.1380    1.2620    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7890    2.0750   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0570    2.8850   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7420    2.4940   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8820    1.8060   -2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5460   -0.1790    0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5940    0.5000    0.9170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3810    0.8050    2.0900 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.8040    0.7940    0.3440 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4650    1.2790    0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.1960    0.4930   -0.9250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.6960    0.9310   -1.4980 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3130   -0.1960   -1.6990 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.6050   -0.4490   -2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0550   -0.6070   -1.3390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3910   -1.2860   -2.1210 O   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.0760   -1.4580    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5730   -1.1780    1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3430   -2.0090    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1960   -2.4440    1.1240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.7170   -2.7810    0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9310   -2.0070    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7760   -3.3280    1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 17  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 13 16  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 26  1  0  0  0  0\
 17 28  1  0  0  0  0\
 18 19  2  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  2  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 26 27  2  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  1  0  0  0  0\
 28 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 31 34  1  0  0  0  0\
M  END\
>  <SMILES>\
S=C1NC(=O)C(C(CCC)C)(CC)C(=O)N1\
\
>  <name>\
Thiopental\
\
>  <CAS NO>\
76-75-5\
\
>  <logBB>\
-0.1423\
\
$$$$\
\
  MOE2010           2D\
\
  3  2  0  0  0  0  0  0  0  0999 V2000\
   -0.1120    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1120    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  2  3  2  0  0  0  0\
M  END\
>  <SMILES>\
S=C=S\
\
>  <name>\
Carbon Disulfide\
\
>  <CAS NO>\
75-15-0\
\
>  <logBB>\
0.6\
\
$$$$\
\
  MOE2010           2D\
\
  1  0  0  0  0  0  0  0  0  0999 V2000\
    0.0000    0.0000    0.0000 Ar  0  0  0  0  0  0  0  0  0  0  0  0\
M  END\
>  <SMILES>\
[Ar]\
\
>  <name>\
Argon\
\
>  <CAS NO>\
7440-37-1\
\
>  <logBB>\
0.03\
\
$$$$\
\
  MOE2010           3D\
\
 23 22  0  0  1  0  0  0  0  0999 V2000\
   -0.1310    1.5160    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0060    0.0030   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7870   -0.4700   -1.2540 C   0  0  1  0  0  0  0  0  0  0  0  0\
    2.2390    0.0150   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7020   -2.0100   -1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2840   -2.5830   -2.6410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0430   -4.0820   -2.7420 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8330    1.9960    0.2850 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5540    1.9370   -0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7960    1.7750    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4840   -0.3780    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0050   -0.4230   -0.0370 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3030   -0.0470   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7720   -0.3860   -0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7810   -0.2880   -2.1250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2950    1.1070   -1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2140   -2.4610   -0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3510   -2.3100   -1.2770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8270   -2.0880   -3.5060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3620   -2.4020   -2.6910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5110   -4.6110   -1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0280   -4.3090   -2.7360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4670   -4.4720   -3.6720 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  8  1  0  0  0  0\
  1  9  1  0  0  0  0\
  1 10  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 11  1  0  0  0  0\
  2 12  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  3 13  1  0  0  0  0\
  4 14  1  0  0  0  0\
  4 15  1  0  0  0  0\
  4 16  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 17  1  0  0  0  0\
  5 18  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 19  1  0  0  0  0\
  6 20  1  0  0  0  0\
  7 21  1  0  0  0  0\
  7 22  1  0  0  0  0\
  7 23  1  0  0  0  0\
M  END\
>  <SMILES>\
[C@H](CCC)(CC)C\
\
>  <name>\
3-Methylhexane\
\
>  <CAS NO>\
589-34-4\
\
>  <logBB>\
0.9\
\
$$$$\
\
  MOE2010           2D\
\
  1  0  0  0  0  0  0  0  0  0999 V2000\
    0.0000    0.0000    0.0000 Kr  0  0  0  0  0  0  0  0  0  0  0  0\
M  END\
>  <SMILES>\
[Kr]\
\
>  <name>\
Krypton\
\
>  <CAS NO>\
7439-90-9\
\
>  <logBB>\
-0.16\
\
$$$$\
\
  MOE2010           2D\
\
  1  0  0  0  0  0  0  0  0  0999 V2000\
    0.0000    0.0000    0.0000 Ne  0  0  0  0  0  0  0  0  0  0  0  0\
M  END\
>  <SMILES>\
[Ne]\
\
>  <name>\
Neon\
\
>  <CAS NO>\
7440-01-9\
\
>  <logBB>\
0.2\
\
$$$$\
\
  MOE2010           3D\
\
 28 28  0  0  0  0  0  0  0  0999 V2000\
    0.8160    0.3070   -0.0760 O   0  5  0  0  0  0  0  0  0  0  0  0\
    1.6630   -0.6040    0.2270 N   0  3  0  0  0  0  0  0  0  0  0  0\
    1.1680   -2.0390    0.1990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6530   -2.6790   -1.1010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2050   -3.6700   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7350   -2.8170   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3850   -2.0680   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6250   -2.7990    1.4430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4790   -2.2080    2.3540 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0590   -3.7310    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6730   -3.1010    1.3870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3750   -2.0130    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7780   -1.5170   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7850   -3.0300    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7650   -1.4900    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8740   -0.1620    0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9980    0.9350    0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0500   -0.9400    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8670   -1.4480   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6180   -1.3230   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0340   -2.1190    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7330   -2.5600   -0.4840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4070   -2.2620    1.5390 N   0  3  0  0  0  0  0  0  0  0  0  0\
    7.4710   -2.8760    1.8510 O   0  5  0  0  0  0  0  0  0  0  0  0\
    5.5950   -1.7090    2.5170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9680   -1.8500    3.5200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4210   -1.0320    2.1920 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8130   -0.5920    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 16  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  8  1  0  0  0  0\
  3 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 27  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
M  CHG  1   1  -1\
M  CHG  1   2   1\
M  CHG  1  23   1\
M  CHG  1  24  -1\
M  END\
>  <SMILES>\
[O-][n+]1ccc(cc1)\\C=[N+](\\[O-])/C(C)(C)C\
\
>  <name>\
alpha-(4-pyridyl-1-oxide)-N-tert-butylnitrone\
\
>  <CAS NO>\
66893-81-0\
\
>  <logBB>\
-0.38\
\
$$$$\
\
  MOE2010           3D\
\
 28 28  0  0  0  0  0  0  0  0999 V2000\
    1.2360   -0.0620    1.2360 O   0  5  0  0  0  0  0  0  0  0  0  0\
    1.9750    0.7470    0.5700 N   0  3  0  0  0  0  0  0  0  0  0  0\
    1.2920    1.9620   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2310    1.7080   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4870    0.8060   -0.5940 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.7700    2.5480   -0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6230    1.5890    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5970    3.1650    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3660    2.9540    1.9090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6460    3.4650    0.8080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0050    4.0350    0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7250    2.1690   -1.4820 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7210    1.2280   -2.0420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7170    2.6200   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0460    2.8610   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.2490    0.4140    0.5160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5170   -0.5310    1.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3300    1.1360   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7800    0.6920   -1.3760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2900   -0.1350   -1.8840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8670    1.3270   -1.9750 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2180    1.0010   -2.9500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5120    2.3760   -1.3160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3620    2.8680   -1.7840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0810    2.7840   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6010    3.5860    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9940    2.1520    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6840    2.4520    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2 16  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  8  1  0  0  0  0\
  3 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4  7  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 27  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
M  CHG  1   1  -1\
M  CHG  1   2   1\
M  END\
>  <SMILES>\
[O-]\\[N+](=C\\c1ccccc1)\\C(C)(C)C\
\
>  <name>\
Phenyl-N-tert-butylnitrone\
\
>  <CAS NO>\
3376-24-7\
\
>  <logBB>\
0.05\
\
$$$$\
\
  MOE2010           2D\
\
  1  0  0  0  0  0  0  0  0  0999 V2000\
    0.0000    0.0000    0.0000 Rn  0  0  0  0  0  0  0  0  0  0  0  0\
M  END\
>  <SMILES>\
[Rn]\
\
>  <name>\
Radon\
\
>  <CAS NO>\
10043-92-2\
\
>  <logBB>\
-0.12\
\
$$$$\
\
  MOE2010           2D\
\
  1  0  0  0  0  0  0  0  0  0999 V2000\
    0.0000    0.0000    0.0000 Xe  0  0  0  0  0  0  0  0  0  0  0  0\
M  END\
>  <SMILES>\
[Xe]\
\
>  <name>\
Xenon\
\
>  <CAS NO>\
7440-63-3\
\
>  <logBB>\
0.09\
\
$$$$\
\
  MOE2010           3D\
\
 27 28  0  0  0  0  0  0  0  0999 V2000\
   -0.0110    0.1070    0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4790   -0.4640   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0320   -0.2810    0.5440 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4930   -0.0960    1.4050 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0020    1.5260    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2590    2.2360    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3490    3.0270    0.7690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3530    2.6790   -0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1180    1.5690    0.1500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1670    2.2610   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4320    1.6730    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5060    0.6150    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.5940    2.4380   -0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9380    1.8690    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0790    2.5190   -0.1150 N   0  0  0  0  0  0  0  0  0  0  0  0\
    7.0270    1.5600    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.3020    1.9230   -0.0180 N   0  0  0  0  0  0  0  0  0  0  0  0\
    9.0440    1.2510    0.1100 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5530    2.8810   -0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5590    0.3410    0.3170 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.2370    0.5570    0.2870 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6130   -0.2240    0.4490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4550    3.7950   -0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3190    4.4370   -0.4940 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1820    4.3150   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0200    5.3670   -0.6590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0610    3.5840   -0.2800 N   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 27  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 23  1  0  0  0  0\
 14 15  2  0  0  0  0\
 14 21  1  0  0  0  0\
 15 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 20  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 20 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  2  0  0  0  0\
 25 26  1  0  0  0  0\
 25 27  1  0  0  0  0\
M  END\
>  <SMILES>\
[nH]1nc(nc1-c1cc(ncc1)N(C)C)N\
\
>  <name>\
BBCPD10\
\
>  <CAS NO>\
77314-65-9\
\
>  <logBB>\
-1.17\
\
$$$$\
\
  MOE2010           3D\
\
 26 29  0  0  0  0  0  0  0  0999 V2000\
    0.0850   -0.0730   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3180   -0.0880   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8800    0.8430   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0150   -1.2960   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1020   -1.2950   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3190   -2.5050   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8830   -3.4350   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0840   -2.5220   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7910   -1.2980   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2090   -1.2990   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9150   -2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1970   -3.7280    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7210   -4.6820    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8000   -3.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2760   -4.6800    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3180   -2.5080    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8810   -3.4390    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0140   -1.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1010   -1.3000    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3190   -0.0910   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8820    0.8400   -0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9160   -0.0740   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2000    1.1310   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7240    2.0840   -0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8020    1.1310   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2790    2.0850   -0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  9  1  0  0  0  0\
  1 25  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 14  1  0  0  0  0\
  9 10  2  0  0  0  0\
 10 11  1  0  0  0  0\
 10 22  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 16  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  2  0  0  0  0\
 14 15  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  2  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
M  END\
>  <SMILES>\
c12c3c4ccc1cccc2ccc3ccc4\
\
>  <name>\
pyrene\
\
>  <CAS NO>\
129-00-0\
\
>  <logBB>\
0.23\
\
$$$$\
\
  MOE2010           3D\
\
 21 21  0  0  0  0  0  0  0  0999 V2000\
   -0.0850    0.0360    0.0730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3360   -0.8350   -0.4400 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2520    0.0310    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3120    0.9280   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5840    0.0170    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3100    1.2140    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7730    2.1600    0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7160    1.2140    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4510    2.5260    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7600    3.3750    0.0110 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1090    2.6090   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0430    2.6140    0.9580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4060   -0.0140   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9080   -0.0710   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3010    0.4220   -0.9080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.3150    0.4140    0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2720   -1.1040   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6730   -1.2100   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1870   -2.1690   -0.0190 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2770   -1.1950    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7360   -2.1380    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 20  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 13  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 18  2  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 20 21  1  0  0  0  0\
M  END\
>  <SMILES>\
c1c(C)c(ccc1C)C\
\
>  <name>\
1,2,4-Trimethylbenzene\
\
>  <CAS NO>\
95-63-6\
\
>  <logBB>\
0.16\
\
$$$$\
\
  MOE2010           3D\
\
 18 18  0  0  0  0  0  0  0  0999 V2000\
   -0.0160    1.5160    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0240    0.0160    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0180   -0.6880   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0010   -2.0900   -1.2230 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0300   -2.8320   -2.5260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0480   -2.7860   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0580   -2.0930    1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0250   -0.6980    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0140    1.8850    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5400    1.9140   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5270    1.9040    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0290   -0.1390   -2.1450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0660   -2.9920   -2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4660   -3.8040   -2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4950   -2.2740   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0810   -3.8730   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0960   -2.6400    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0410   -0.1720    2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  9  1  0  0  0  0\
  1 10  1  0  0  0  0\
  1 11  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  8  2  0  0  0  0\
  3  4  2  0  0  0  0\
  3 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  5 13  1  0  0  0  0\
  5 14  1  0  0  0  0\
  5 15  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6 16  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 17  1  0  0  0  0\
  8 18  1  0  0  0  0\
M  END\
>  <SMILES>\
c1c(cccc1C)C\
\
>  <name>\
m-Xylene\
\
>  <CAS NO>\
108-38-3\
\
>  <logBB>\
0.2575\
\
$$$$\
\
  MOE2010           3D\
\
 18 18  0  0  0  0  0  0  0  0999 V2000\
   -0.0130    1.5220    0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0250    0.0220    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0060   -0.6820   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0140   -2.0800   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0150   -2.7960   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0710   -4.2940   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0260   -2.0910    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0060   -0.6930    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0190    1.8880   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5410    1.9210   -0.8650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5170    1.9130    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0040   -0.1470   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0310   -2.6060   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1130   -4.6300   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4300   -4.7080    0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4350   -4.7000   -0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0520   -2.6250    2.1430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0160   -0.1670    2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  9  1  0  0  0  0\
  1 10  1  0  0  0  0\
  1 11  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  8  2  0  0  0  0\
  3  4  2  0  0  0  0\
  3 12  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4 13  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  2  0  0  0  0\
  6 14  1  0  0  0  0\
  6 15  1  0  0  0  0\
  6 16  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 17  1  0  0  0  0\
  8 18  1  0  0  0  0\
M  END\
>  <SMILES>\
c1cc(ccc1C)C\
\
>  <name>\
p-Xylene\
\
>  <CAS NO>\
106-42-3\
\
>  <logBB>\
0.347\
\
$$$$\
\
  MOE2010           3D\
\
 18 18  0  0  0  0  0  0  0  0999 V2000\
   -0.0090    1.5360    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0230    0.0330   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0110   -0.6620   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0150    0.0670   -2.5460 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0230   -2.0670   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0480   -2.7750   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0610   -2.0900    1.1870 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0490   -0.6950    1.1970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8960    1.9240   -0.4310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8920    1.9420   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0210    1.9050    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9160    0.6840   -2.6220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0190   -0.6280   -3.3920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8720    0.7010   -2.6460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0130   -2.6200   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0570   -3.8620   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0810   -2.6390    2.1240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0590   -0.1760    2.1530 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  9  1  0  0  0  0\
  1 10  1  0  0  0  0\
  1 11  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  8  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  4 12  1  0  0  0  0\
  4 13  1  0  0  0  0\
  4 14  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 15  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6 16  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 17  1  0  0  0  0\
  8 18  1  0  0  0  0\
M  END\
>  <SMILES>\
c1cccc(C)c1C\
\
>  <name>\
o-Xylene\
\
>  <CAS NO>\
95-47-6\
\
>  <logBB>\
0.388\
\
$$$$\
\
  MOE2010           2D\
\
 12 12  0  0  0  0  0  0  0  0999 V2000\
    0.0910    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8500   -0.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0910    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8500    1.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2990    2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2990    3.2320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5070    1.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4480    1.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2990   -0.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2990   -1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5070    0.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4480   -0.4910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  2  0  0  0  0\
  1  9  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7 11  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
M  END\
>  <SMILES>\
c1ccccc1\
\
>  <name>\
Benzene\
\
>  <CAS NO>\
71-43-2\
\
>  <logBB>\
0.3127\
\
$$$$\
\
  MOE2010           3D\
\
 15 15  0  0  0  0  0  0  0  0999 V2000\
    0.1460    0.0240    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9290    0.0320    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8480    1.2250    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3190    2.1700    0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2300    1.2140    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7650    2.1590   -0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9210    0.0010   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2090   -1.2010   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7280   -2.1540   -0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8270   -1.1890    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.2820   -2.1260    0.2650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4100   -0.0130   -0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7220   -0.8730   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9020   -0.0660    0.6830 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7510    0.8880   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 10  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 12  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
M  END\
>  <SMILES>\
c1ccccc1C\
\
>  <name>\
Toluene\
\
>  <CAS NO>\
108-88-3\
\
>  <logBB>\
0.337\
\
$$$$\
\
  MOE2010           3D\
\
 24 24  0  0  0  0  0  0  0  0999 V2000\
   -0.8870   -0.0600    1.1520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0560   -1.0130    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1790   -0.0160    0.9020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0960    0.7410    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7610    0.0860   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2480    0.0670    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1170    1.1400    0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7720    2.0400   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.4650    1.0910    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1150    1.9350    0.1810 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9740   -0.0310    1.0410 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0200   -0.0660    1.3320 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1360   -1.1070    1.3120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5260   -1.9870    1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7900   -1.0580    0.9360 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1660   -1.9180    1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4630   -1.0840   -1.0750 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0910   -1.0270   -1.9720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6420   -2.0600   -0.6100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4160   -1.0720   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3200    1.3850   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2550    1.3510   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.4670    2.2650   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8740    1.5430   -1.7570 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 17  1  0  0  0  0\
  5 21  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 15  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 17 20  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 21 24  1  0  0  0  0\
M  END\
>  <SMILES>\
c1ccccc1C(C)(C)C\
\
>  <name>\
t-Butylbenzene \
\
>  <CAS NO>\
98-06-6\
\
>  <logBB>\
0.43\
\
$$$$\
\
  MOE2010           3D\
\
 16 16  0  0  0  0  0  0  0  0999 V2000\
   -0.0220   -0.1570    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0560   -0.2870    0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3860    0.8630    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8250   -1.2290    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3530   -2.2100   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2990   -1.2270    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9650   -2.4630    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4030   -3.3940    0.0030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3620   -2.5290    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8590   -3.4950    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.1140   -1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2000   -1.4070   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4710   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0540    0.7940   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0730   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6090    0.9240   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 15  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  2  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  2  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
M  END\
>  <SMILES>\
c1ccccc1C=C\
\
>  <name>\
styrene\
\
>  <CAS NO>\
100-42-5\
\
>  <logBB>\
0.45\
\
$$$$\
\
  MOE2010           3D\
\
 18 18  0  0  0  0  0  0  0  0999 V2000\
   -0.0050    1.3850    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2870    2.1590   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7350    2.4430   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2360    2.0560    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4330    1.3390    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4120   -0.0550    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1940   -0.7320    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0040   -0.0170    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1670    3.1030    0.5340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0680    1.6010    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9060    1.5150   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9840    3.0260   -1.9820 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6690    3.0140   -1.4340 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2680    3.1430    0.0150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3820    1.8680    0.0510 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3450   -0.6120    0.0720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1770   -1.8190    0.0550 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9470   -0.5590    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  8  2  0  0  0  0\
  2  3  1  0  0  0  0\
  2  9  1  0  0  0  0\
  2 10  1  0  0  0  0\
  3 11  1  0  0  0  0\
  3 12  1  0  0  0  0\
  3 13  1  0  0  0  0\
  4  5  2  0  0  0  0\
  4 14  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 15  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6 16  1  0  0  0  0\
  7  8  1  0  0  0  0\
  7 17  1  0  0  0  0\
  8 18  1  0  0  0  0\
M  END\
>  <SMILES>\
c1ccccc1CC\
\
>  <name>\
Ethylbenzene\
\
>  <logBB>\
0.2285\
\
$$$$\
\
  MOE2010           3D\
\
 20 21  0  0  0  0  0  0  0  0999 V2000\
   -0.0970   -0.0330    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0550    0.3580    0.5240 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7320   -0.7900    0.8650 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0150   -1.8680    0.5780 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1250   -1.3970    0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1730   -2.2820   -0.3850 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8530   -3.3080   -0.1670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2540   -2.1840   -1.4730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5100   -2.0150    0.3020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1740   -2.8630    0.0910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3790   -1.9800    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2140   -0.7430   -0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2210   -0.7330    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3490   -0.7790   -1.2640 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5220    0.5660    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.2010    1.3890   -0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3840    0.6020    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1960    0.8120   -0.5020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9170    1.8640   -0.3660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3090    0.6550   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1  5  1  0  0  0  0\
  1 18  1  0  0  0  0\
  2  3  1  0  0  0  0\
  3  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
M  END\
>  <SMILES>\
n12nnnc1CCCCC2\
\
>  <name>\
pentylenetetrazole\
\
>  <CAS NO>\
54-95-5\
\
>  <logBB>\
-0.03\
\
$$$$\
\
  MOE2010           3D\
\
 39 42  0  0  1  0  0  0  0  0999 V2000\
    0.6450   -0.5110    1.2720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6910    0.5240    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.4160   -0.7450    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0350   -1.1650    2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3800   -0.6570    0.0190 N   0  0  3  0  0  0  0  0  0  0  0  0\
    2.7730   -0.2030    0.1690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8090    0.8770   -0.0170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1240   -0.3650    1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7590   -0.9160   -0.7760 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7300   -0.4300   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4820   -0.7630   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7920   -2.3610   -0.4720 N   0  0  3  0  0  0  0  0  0  0  0  0\
    5.0360   -2.9720   -0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0330   -2.2880   -1.1450 N   0  0  0  0  0  0  0  0  0  0  0  0\
    7.2770   -2.8100   -1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0050   -2.1960   -1.7350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.6260   -4.0250   -0.6770 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.6360   -4.4080   -0.7560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.6300   -4.7400   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.8740   -5.7080    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3220   -4.2250    0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2840   -5.0630    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9080   -4.5390    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7370   -5.9810    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1620   -5.4230   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3220   -4.4010   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4910   -2.9840   -0.1200 C   0  0  3  0  0  0  0  0  0  0  0  0\
    2.4410   -3.0610    0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3120   -2.0310   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3490   -2.4870   -0.2520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2980   -1.9240   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.3500   -4.7540   -1.6310 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6800   -4.0160   -2.0640 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2050   -6.0760   -2.0640 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4430   -6.3240   -2.7990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0310   -7.0730   -1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9190   -8.0990   -1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.0110   -6.7480   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6690   -7.5310   -0.2570 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 29  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 27  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 21  2  0  0  0  0\
 14 15  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
 25 38  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 32  2  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  2  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
M  END\
>  <SMILES>\
n1c2N3C(c4c(Cc2ccc1)cccc4)CN(CC3)C\
\
>  <name>\
Mirtazapine\
\
>  <CAS NO>\
85650-52-8\
\
>  <logBB>\
0.53\
\
$$$$\
\
  MOE2010           3D\
\
 29 31  0  0  0  0  0  0  0  0999 V2000\
    0.0030    1.4270   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1870    2.1670   -0.0080 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2390    2.0980   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4000    1.3230    0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.3870   -0.0290    0.0300 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2120   -0.6690    0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0280    0.0030   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2100   -0.7840   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1610   -2.1780    0.0090 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0670   -2.8180    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2360   -2.0580    0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7730    1.9430    0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.7780    3.4040    0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7110    4.1670   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3220    3.6080   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0910    1.7220   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1730    3.1750    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1910   -0.3200   -0.0180 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0810   -2.7570    0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1220   -3.9030    0.0360 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1980   -2.5670    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1710    1.8620   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.4400    1.3710    0.6660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7650    3.8420    0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.5840    3.4790    1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9120    4.0920   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.7450    5.2320   -0.0680 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0090    3.9590    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6300    4.0260   -0.7590 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  2  0  0  0  0\
  1  7  1  0  0  0  0\
  2 16  1  0  0  0  0\
  2 17  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 15  1  0  0  0  0\
  4  5  2  0  0  0  0\
  4 12  1  0  0  0  0\
  5  6  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6 11  2  0  0  0  0\
  7  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 18  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 19  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 20  1  0  0  0  0\
 11 21  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 22  1  0  0  0  0\
 12 23  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 24  1  0  0  0  0\
 13 25  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 26  1  0  0  0  0\
 14 27  1  0  0  0  0\
 15 28  1  0  0  0  0\
 15 29  1  0  0  0  0\
M  END\
>  <SMILES>\
n1c2c(CCCC2)c(N)c2c1cccc2\
\
>  <name>\
Tacrine\
\
>  <CAS NO>\
321-64-2\
\
>  <logBB>\
-0.13\
\
$$$$\
\
  MOE2010           3D\
\
 23 24  0  0  0  0  0  0  0  0999 V2000\
    0.0570   -0.4220    1.2850 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.5410    0.2810    1.9520 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2110   -0.2400    0.8650 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7820    0.6230    1.1890 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8600   -1.1860   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.8810   -0.9990   -0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1750   -2.2640   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5910   -3.0090   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1340   -2.4430   -0.0110 N   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7880   -1.5620    0.8450 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0160   -1.9620    1.0970 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1760   -3.1310    0.3880 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.0220   -3.4470   -0.2990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7680   -4.2700   -0.9520 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4700   -3.8640    0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7460   -4.0480    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.3470   -4.8460   -0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5800   -3.0830   -0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7440   -2.1230    0.2210 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.2930   -2.8600   -1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.8340   -3.8330   -0.2840 N   0  0  0  0  0  0  0  0  0  0  0  0\
    5.7240   -4.6870   -0.8290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.5500   -3.2840   -0.7600 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  2  0  0  0  0\
  1 10  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 13  1  0  0  0  0\
 10 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 15  1  0  0  0  0\
 13 14  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 15 18  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
M  END\
>  <SMILES>\
n1c2n(cc1CCN)C=CC=C2\
\
>  <name>\
Y-G 20\
\
>  <CAS NO>\
43170-96-3\
\
>  <logBB>\
-0.575\
\
$$$$\
\
  MOE2010           3D\
\
 26 27  0  0  1  0  0  0  0  0999 V2000\
    0.0260   -0.3670    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6940   -0.0260    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.3340    0.1170   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.9780   -0.0120    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0520   -1.8210    0.5660 N   0  0  3  0  0  0  0  0  0  0  0  0\
    1.3890   -2.3280    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.8380   -1.8060   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.0670   -2.2530    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1020   -3.7720   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9760   -4.3730    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9010   -4.2220   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2170   -3.7070   -0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.0240   -3.7410   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8440   -4.5710   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8350   -2.3490   -0.4890 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.7790   -1.7000   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.2730   -2.4820   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6340   -3.0070    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8670   -3.3210    1.8990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.9770   -3.1230    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2720   -3.5240    2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.9250   -2.7120    0.6190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.9860   -2.7820    0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6260   -2.2070   -0.5960 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3110   -2.1060   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.1120   -1.6970   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 15  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 25  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  2  0  0  0  0\
 24 25  1  0  0  0  0\
 25 26  1  0  0  0  0\
M  END\
>  <SMILES>\
n1cc(ccc1)C1N(CCC1)C\
\
>  <name>\
Nicotine\
\
>  <CAS NO>\
54-11-5\
\
>  <logBB>\
0.236\
\
$$$$\
\
  MOE2010           3D\
\
 25 25  0  0  0  0  0  0  0  0999 V2000\
    0.0800   -1.0840   -1.2120 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2650   -1.0090   -1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7750   -0.5920   -1.9660 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9750   -1.4200    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0560   -1.3360    0.0460 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2620   -1.9410    1.0840 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7820   -2.2730    1.9790 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7580   -1.6020   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1240   -2.0340    1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6930   -2.4360    1.8360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2590   -1.6680   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6560   -2.4360    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5000   -1.9910   -1.3020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8920   -0.3040    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5450    0.4480   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5250    0.0200    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3670   -0.3460    0.0660 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.9440   -0.5930   -1.2580 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6310    0.1580   -1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6690   -1.5840   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.0390   -0.5850   -1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.8870    0.9170    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.6100    1.7740   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.9800    0.8830    0.6750 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5110    1.0910    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1  8  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6  9  1  0  0  0  0\
  8  9  2  0  0  0  0\
  8 11  1  0  0  0  0\
  9 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 22  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 20  1  0  0  0  0\
 18 21  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 22 25  1  0  0  0  0\
M  END\
>  <SMILES>\
n1ccccc1CCN(C)C\
\
>  <name>\
Y-G 15\
\
>  <CAS NO>\
6304-27-4\
\
>  <logBB>\
-0.06\
\
$$$$\
\
  MOE2010           3D\
\
 22 22  0  0  1  0  0  0  0  0999 V2000\
    0.1320   -0.1290    0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2180   -0.1440   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6950    0.8270    0.0780 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9700   -1.2920   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0520   -1.2470   -0.2480 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2960   -2.5020   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8480   -3.4270   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7770   -1.3150   -0.0530 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.0940   -2.5190   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6320   -3.4580   -0.3040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.2840   -1.3310    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6820   -1.9650   -0.7500 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5520   -1.8000    1.0090 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9290    0.0570   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5650    0.6950    0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6450    0.5270   -0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3910   -0.0580    0.0370 N   0  0  3  0  0  0  0  0  0  0  0  0\
    4.6510   -0.4780    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0200    1.2530   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.1070    1.1410   -0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7880    1.7250   -1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7060    1.9170    0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  2  0  0  0  0\
  1  8  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6  9  1  0  0  0  0\
  8  9  2  0  0  0  0\
  8 11  1  0  0  0  0\
  9 10  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 14 17  1  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
M  END\
>  <SMILES>\
n1ccccc1CCNC\
\
>  <name>\
betahistine\
\
>  <CAS NO>\
5638-76-6\
\
>  <logBB>\
-0.34\
\
$$$$\
\
  MOE2010           3D\
\
 42 44  0  0  1  0  0  0  0  0999 V2000\
   -0.7710    0.1940    0.0930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.3780   -0.1800   -0.8590 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1530    1.0560    0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.6340   -0.5850    0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1740    0.5890   -0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6590    1.1540    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0460    2.0140    1.5090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.6830    1.5290    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6350    0.4220    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.9860   -0.5720   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5200   -1.0490   -1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0160   -1.3300    0.3330 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3680   -0.1930   -0.8700 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.8740    0.6600   -1.8260 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2910    1.2690   -2.5030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2840    0.5760   -1.7270 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0050    1.1160   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5640   -0.3240   -0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7910   -0.8500   -0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.7500   -1.7550    0.9490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7980   -2.0900    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.9270   -2.2410    1.5150 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8830   -2.9440    2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.1650   -1.8260    1.0210 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.0620   -2.2360    1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.2520   -0.9290   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.4510   -0.4550   -0.5520 N   0  0  3  0  0  0  0  0  0  0  0  0\
  -11.4180    0.0510   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -12.7350   -0.6590    0.0890 C   0  0  3  0  0  0  0  0  0  0  0  0\
  -12.6720   -0.5200    1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.7510    0.2550   -0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.6880    1.6690   -0.2730 N   0  3  0  0  0  0  0  0  0  0  0  0\
  -12.8290    2.0950    0.5060 O   0  5  0  0  0  0  0  0  0  0  0  0\
  -14.5030    2.3730   -0.8830 O   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.7820   -0.3310   -1.0730 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.6750    0.0580   -1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -14.4190   -1.7280   -0.8510 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -15.0950   -2.5110   -1.2250 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -13.3300   -1.9940   -0.1950 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0500   -0.4520   -0.6020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.1060    0.2570   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.3900   -0.7930   -0.1950 O   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  2  0  0  0  0\
 13 42  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  2  0  0  0  0\
 18 19  1  0  0  0  0\
 18 42  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 40  2  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  2  0  0  0  0\
 22 23  1  0  0  0  0\
 22 24  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 40  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 29 39  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 35  2  0  0  0  0\
 32 33  1  0  0  0  0\
 32 34  2  0  0  0  0\
 35 36  1  0  0  0  0\
 35 37  1  0  0  0  0\
 37 38  1  0  0  0  0\
 37 39  2  0  0  0  0\
 40 41  1  0  0  0  0\
M  CHG  1  32   1\
M  CHG  1  33  -1\
M  END\
>  <SMILES>\
o1c(ccc1CN(C)C)-c1cc(NC2N=CC=C2[N+](=O)[O-])ccc1\
\
>  <name>\
BBCPD18\
\
>  <CAS NO>\
112598-45-5\
\
>  <logBB>\
-0.27\
\
$$$$\
\
  MOE2010           3D\
\
 54 57  0  0  1  0  0  0  0  0999 V2000\
    1.1230   -0.2470   -0.4200 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4940   -0.0180   -1.8290 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6480   -0.9800   -2.3360 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.6770    0.4830   -2.3660 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7870    0.7510   -1.9900 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9680    0.2830   -1.3930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9460   -0.6290   -0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1760    0.9720   -1.5350 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2360    0.3980   -0.8890 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.4900    1.0750   -0.9550 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.8310    1.1350   -1.9950 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.3980    2.0830   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4870    0.2650   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1190    0.1660    0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5360   -0.7590   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8710    0.9020   -0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.8140    1.9150    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.2300    0.9820   -1.1760 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.7860    0.1010    0.6380 N   0  0  3  0  0  0  0  0  0  0  0  0\
   10.4410   -0.7150    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0820    0.4330    0.7190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.8530   -0.4000    1.4840 O   0  0  0  0  0  0  0  0  0  0  0  0\
   14.1020    0.1410    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.2650   -0.3240    2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.2750   -1.2110    2.6270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.4180    0.4290    1.7550 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.3630    0.1180    2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0\
   16.3820    1.5740    0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0\
   17.2980    2.1350    0.7740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   15.1860    2.0100    0.3580 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   14.0240    1.2660    0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.7330    1.4400    0.1720 N   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.1700    1.4360   -0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.7120   -0.3080    1.8620 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8680   -0.5330    2.9230 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -1.1210   -2.2990    1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.8340   -0.9350   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1 40  1  0  0  0  0\
  1 52  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  1  0  0  0  0\
  2  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 38  2  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  2  0  0  0  0\
  8  9  1  0  0  0  0\
  8 34  1  0  0  0  0\
  9 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 13 14  1  0  0  0  0\
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 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
 16 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 21 22  1  0  0  0  0\
 21 33  2  0  0  0  0\
 22 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 32  2  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  2  0  0  0  0\
 26 27  1  0  0  0  0\
 26 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  2  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 38 39  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
 40 43  1  0  0  0  0\
 43 44  1  0  0  0  0\
 43 45  1  0  0  0  0\
 43 46  1  0  0  0  0\
 46 47  1  0  0  0  0\
 46 48  1  0  0  0  0\
 46 49  1  0  0  0  0\
 49 50  1  0  0  0  0\
 49 51  1  0  0  0  0\
 49 52  1  0  0  0  0\
 52 53  1  0  0  0  0\
 52 54  1  0  0  0  0\
M  END\
>  <SMILES>\
o1c2c(nc1NCCCOc1cc(ccc1)CN1CCCCC1)cccc2\
\
>  <name>\
BBCPD26\
\
>  <CAS NO>\
104076-32-6\
\
>  <logBB>\
0.22\
\
$$$$\
\
  MOE2010           3D\
\
 36 38  0  0  1  0  0  0  0  0999 V2000\
    0.9260    1.6600   -2.1310 N   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.2920    0.7590   -2.4350 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4590    1.5420   -0.7380 C   0  0  3  0  0  0  0  0  0  0  0  0\
   -0.2670    0.7220   -0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6210    1.1830    0.2170 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4400    1.9070    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2840    1.2690    1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.1760   -0.1980   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8270   -0.3350   -0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9310   -1.2420    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3670   -2.2150    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.2910   -1.1490    1.6610 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.2260    2.8260   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.2380    5.2700   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -1.4200    5.2480    0.5520 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8800    6.1790    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0080    4.0280    0.8820 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -5.4330    0.6160   -0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.2180    0.8990   -1.3580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5480   -0.5790    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.4210   -1.2110   -0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5600   -0.9790    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.6340   -1.9030    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  4  5  1  0  0  0  0\
  4  6  1  0  0  0  0\
  4 14  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  2  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 23  2  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  2  0  0  0  0\
 17 18  1  0  0  0  0\
 17 19  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  2  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 24 25  2  0  0  0  0\
 24 28  1  0  0  0  0\
 25 26  1  0  0  0  0\
 26 27  1  0  0  0  0\
 27 28  1  0  0  0  0\
 27 35  2  0  0  0  0\
 28 29  2  0  0  0  0\
 29 30  1  0  0  0  0\
 29 31  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  2  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 35 36  1  0  0  0  0\
M  END\
>  <SMILES>\
o1nc(c2c1cccc2)-c1ccccc1C(N)CC=C\
\
>  <name>\
Org34167\
\
>  <CAS NO>\
198966-49-3\
\
>  <logBB>\
0\
\
$$$$\
\
  MOE2010           3D\
\
 18 18  0  0  0  0  0  0  0  0999 V2000\
   -0.0240    1.9220   -0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.9770    2.9170    0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8460    1.9510   -1.3730 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.6800    0.8630   -1.5310 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5010   -0.0070   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1260   -1.1980   -0.3390 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0270   -1.5790   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0\
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   -0.3010    0.4780    0.6050 S   0  0  0  0  0  0  0  0  0  0  0  0\
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    1.0010    3.7860   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7370    3.2740    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.8810    2.7500   -2.1030 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.0180   -0.0360   -2.5120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.1600   -1.2920   -2.9270 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4280   -3.3200   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.3760   -3.0970   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  2  0  0  0  0\
  1 10  1  0  0  0  0\
  2 11  1  0  0  0  0\
  2 12  1  0  0  0  0\
  2 13  1  0  0  0  0\
  3  4  1  0  0  0  0\
  3 14  1  0  0  0  0\
  4  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  2  0  0  0  0\
  7  8  1  0  0  0  0\
  7  9  1  0  0  0  0\
  8 15  1  0  0  0  0\
  8 16  1  0  0  0  0\
  9 17  1  0  0  0  0\
  9 18  1  0  0  0  0\
M  END\
>  <SMILES>\
s1c(cnc1\\N=C(\\N)/N)C\
\
>  <name>\
ICI 17148\
\
>  <CAS NO>\
7120-01-6\
\
>  <logBB>\
-0.04\
\
$$$$\
\
  MOE2010           3D\
\
 42 45  0  0  1  0  0  0  0  0999 V2000\
    0.7700   -0.8000    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.1770   -1.4660    1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0\
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    5.9510    0.3110   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    7.1160    5.2530   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    3.3960    0.2670   -2.2010 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4610   -1.0970   -1.8880 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6970   -1.0630   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0\
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  1  2  1  0  0  0  0\
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 37 38  1  0  0  0  0\
 37 39  1  0  0  0  0\
 37 40  1  0  0  0  0\
 40 41  1  0  0  0  0\
 40 42  1  0  0  0  0\
M  END\
>  <SMILES>\
s1c2Nc3c(N=C(N4CCN(CC4)C)c2cc1C)cccc3\
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>  <name>\
Olanzapine\
\
>  <CAS NO>\
132539-06-1\
\
>  <logBB>\
0.78\
\
$$$$\
\
  MOE2010           3D\
\
 39 41  0  0  0  0  0  0  0  0999 V2000\
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   -6.0200   -4.2820   -0.7140 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5 10  1  0  0  0  0\
  5 14  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  6  9  1  0  0  0  0\
 10 11  1  0  0  0  0\
 10 12  1  0  0  0  0\
 10 13  1  0  0  0  0\
 14 15  1  0  0  0  0\
 15 16  2  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  2  0  0  0  0\
 17 30  1  0  0  0  0\
 18 19  1  0  0  0  0\
 18 27  1  0  0  0  0\
 19 20  1  0  0  0  0\
 19 21  1  0  0  0  0\
 19 22  1  0  0  0  0\
 22 23  1  0  0  0  0\
 22 36  1  0  0  0  0\
 23 24  2  0  0  0  0\
 23 25  1  0  0  0  0\
 25 26  2  0  0  0  0\
 25 35  1  0  0  0  0\
 26 27  1  0  0  0  0\
 26 31  1  0  0  0  0\
 27 28  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  2  0  0  0  0\
 33 34  1  0  0  0  0\
 33 35  1  0  0  0  0\
 36 37  1  0  0  0  0\
 36 38  1  0  0  0  0\
 36 39  1  0  0  0  0\
M  END\
>  <SMILES>\
s1c2c(-n3c(CN(C)C2=O)c(nc3)C(OC(C)(C)C)=O)cc1\
\
>  <name>\
RO19-4603\
\
>  <logBB>\
-0.25\
\
$$$$\
\
  MOE2010           3D\
\
 54 57  0  0  1  0  0  0  0  0999 V2000\
    1.1200    0.0640   -0.6090 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.4750    0.8250   -1.8220 C   0  0  0  0  0  0  0  0  0  0  0  0\
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    2.7750    1.5910   -1.6930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9600    0.9250   -1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9380   -0.1450   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1720    1.6140   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2380    0.8350   -0.8710 O   0  0  0  0  0  0  0  0  0  0  0  0\
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 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
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 34 35  1  0  0  0  0\
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 52 54  1  0  0  0  0\
M  END\
>  <SMILES>\
s1c2c(nc1NCCCOc1cc(ccc1)CN1CCCCC1)cccc2\
\
>  <name>\
Zolantidine\
\
>  <CAS NO>\
104076-38-2\
\
>  <logBB>\
0.14\
\
$$$$\
\
  MOE2010           3D\
\
 36 37  0  0  0  0  0  0  0  0999 V2000\
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 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 24 25  1  0  0  0  0\
 24 26  1  0  0  0  0\
 28 29  1  0  0  0  0\
 28 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 32  1  0  0  0  0\
 32 33  1  0  0  0  0\
 34 35  1  0  0  0  0\
 35 36  3  0  0  0  0\
M  END\
>  <SMILES>\
s1cc(nc1\\N=C(\\N)/N)-c1cc(N\\C(=N/C#N)\\NC)ccc1\
\
>  <name>\
BBCPD58\
\
>  <CAS NO>\
72801-63-9\
\
>  <logBB>\
-1.54\
\
$$$$\
\
  MOE2010           3D\
\
 25 26  0  0  0  0  0  0  0  0999 V2000\
    1.4160   -0.0800    1.2840 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.4990   -0.1990    1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    1.5680    1.0080    0.4280 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7690    1.7400    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.7470    1.1620   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.8350    2.0310   -0.9560 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.7870    0.2260   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.6210   -0.8600    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4080   -1.6050    0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.4430   -1.0130    1.4090 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3260   -1.8620    2.0770 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.0250    0.3520   -0.9600 C   0  0  0  0  0  0  0  0  0  0  0  0\
    5.1230    1.0040   -2.1700 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3610    1.5090   -2.7450 H   0  0  0  0  0  0  0  0  0  0  0  0\
    6.7300    0.9110   -2.7500 S   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1930   -0.0030   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2000   -0.2230   -0.5030 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4930   -0.3950   -1.2680 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.8920   -1.0020   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.1700   -1.3150    0.9090 N   0  0  0  0  0  0  0  0  0  0  0  0\
    8.5480   -1.7850    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.1840   -1.0520    0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.1800   -1.4040   -0.0810 N   0  0  0  0  0  0  0  0  0  0  0  0\
   10.8100   -1.2200   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.5360   -1.8780    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1 10  2  0  0  0  0\
  3  4  1  0  0  0  0\
  3  5  2  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  7  8  2  0  0  0  0\
  7 12  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
 10 11  1  0  0  0  0\
 12 13  2  0  0  0  0\
 12 17  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 16 17  2  0  0  0  0\
 16 18  1  0  0  0  0\
 18 19  2  0  0  0  0\
 19 20  1  0  0  0  0\
 19 23  1  0  0  0  0\
 20 21  1  0  0  0  0\
 20 22  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
M  END\
>  <SMILES>\
s1cc(nc1\\N=C(\\N)/N)-c1ccccc1\
\
>  <name>\
BBCPD15\
\
>  <CAS NO>\
2507-81-5\
\
>  <logBB>\
-0.18\
\
$$$$\
\
  MOE2010           3D\
\
 18 18  0  0  0  0  0  0  0  0999 V2000\
   -0.9450    0.8890    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.5410   -0.1230    0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.3000    1.2220    1.3000 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1340    1.5550    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.0520    0.8970   -0.6690 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.9400    1.1210   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0510    1.3310   -2.6020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.4780    1.0280   -2.7640 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.2050    0.6900   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.3400    0.6500   -0.2260 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5530    0.5030   -1.1990 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.1150    0.2530   -0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.5290    0.1450    1.1600 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.5170    0.2750    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.0280   -0.0510    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4530    0.0630    0.0120 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9350   -0.1330    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.9910    0.1220   -0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  3  1  0  0  0  0\
  1  4  1  0  0  0  0\
  1  5  1  0  0  0  0\
  5  6  2  0  0  0  0\
  5 10  1  0  0  0  0\
  6  7  1  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  2  0  0  0  0\
  9 11  1  0  0  0  0\
 11 12  2  0  0  0  0\
 12 13  1  0  0  0  0\
 12 16  1  0  0  0  0\
 13 14  1  0  0  0  0\
 13 15  1  0  0  0  0\
 16 17  1  0  0  0  0\
 16 18  1  0  0  0  0\
M  END\
>  <SMILES>\
s1cc(nc1\\N=C(\\N)/N)C\
\
>  <name>\
SKB2\
\
>  <logBB>\
-0.04\
\
$$$$\
\
  MOE2010           3D\
\
 36 36  0  0  0  0  0  0  0  0999 V2000\
    0.4150   -0.8260    3.1670 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.0750   -1.5940    2.8440 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.7510   -1.8670    3.6410 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.2400   -1.7620    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.4090   -2.3920    0.8020 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.6110   -3.3680    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.1860   -2.5480   -0.2580 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -3.8950   -1.3450    0.9410 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0810   -2.4550    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -5.0440   -3.4370    0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -4.7850   -2.5820   -0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5040   -1.8940    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.7900   -1.7630    1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -6.5520   -0.9180   -0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.4400   -2.8050   -0.4360 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -7.0140   -3.6180   -0.8690 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.8100   -2.7030   -0.5270 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.5970   -3.5740   -1.0950 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.0630   -4.6700   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.5620   -5.6100   -2.1000 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -9.3380   -1.5740    0.0410 N   0  0  0  0  0  0  0  0  0  0  0  0\
   -8.7240   -0.8970    0.4690 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.7470   -1.2660    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0\
  -10.9080   -0.3100    0.5780 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.3010   -2.0360    0.6180 H   0  0  0  0  0  0  0  0  0  0  0  0\
  -11.1500   -1.1850   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7710   -0.7840    1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -0.1760   -1.3130    0.7120 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9570   -0.2310    1.1020 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3080   -0.2860   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6370   -0.8360   -1.1850 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.9870   -0.8570   -2.1280 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7260   -1.2460   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.4850    0.2540   -0.5380 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0680    0.6930    0.1620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.8040    0.2400   -1.4930 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1 27  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4 28  1  0  0  0  0\
  5  6  1  0  0  0  0\
  5  7  1  0  0  0  0\
  5  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  9 10  1  0  0  0  0\
  9 11  1  0  0  0  0\
  9 12  1  0  0  0  0\
 12 13  1  0  0  0  0\
 12 14  1  0  0  0  0\
 12 15  1  0  0  0  0\
 15 16  1  0  0  0  0\
 15 17  1  0  0  0  0\
 17 18  2  0  0  0  0\
 17 21  1  0  0  0  0\
 18 19  1  0  0  0  0\
 19 20  3  0  0  0  0\
 21 22  1  0  0  0  0\
 21 23  1  0  0  0  0\
 23 24  1  0  0  0  0\
 23 25  1  0  0  0  0\
 23 26  1  0  0  0  0\
 27 28  2  0  0  0  0\
 27 29  1  0  0  0  0\
 29 30  2  0  0  0  0\
 30 31  1  0  0  0  0\
 30 34  1  0  0  0  0\
 31 32  1  0  0  0  0\
 31 33  1  0  0  0  0\
 34 35  1  0  0  0  0\
 34 36  1  0  0  0  0\
M  END\
>  <SMILES>\
s1cc(nc1\\N=C(\\N)/N)CSCCN\\C(=N/C#N)\\NC\
\
>  <name>\
Tiotidine\
\
>  <CAS NO>\
69014-14-8\
\
>  <logBB>\
-0.82\
\
$$$$\
\
  MOE2010           3D\
\
 16 16  0  0  0  0  0  0  0  0999 V2000\
   -0.1850   -0.4580   -1.5550 S   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.5690   -0.9030   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -2.5680   -0.6580   -0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.1810   -1.5780    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0\
   -1.8540   -1.9720    1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8150   -1.1980   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0\
    0.1800   -1.7450    0.6490 N   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3050   -1.1920   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5910   -1.0440   -1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6880   -2.1790   -0.2220 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9350   -0.1090    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.5500    0.8770    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.6740   -0.2680    1.4160 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.3900   -0.1020    0.2250 N   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7720   -0.9860    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.7810    0.6200    0.8300 H   0  0  0  0  0  0  0  0  0  0  0  0\
  1  2  1  0  0  0  0\
  1  6  1  0  0  0  0\
  2  3  1  0  0  0  0\
  2  4  2  0  0  0  0\
  4  5  1  0  0  0  0\
  4  7  1  0  0  0  0\
  6  7  2  0  0  0  0\
  6  8  1  0  0  0  0\
  8  9  1  0  0  0  0\
  8 10  1  0  0  0  0\
  8 11  1  0  0  0  0\
 11 12  1  0  0  0  0\
 11 13  1  0  0  0  0\
 11 14  1  0  0  0  0\
 14 15  1  0  0  0  0\
 14 16  1  0  0  0  0\
M  END\
>  <SMILES>\
s1ccnc1CCN\
\
>  <name>\
Y-G 16\
\
>  <CAS NO>\
18453-07-1\
\
>  <logBB>\
-0.42\
\
$$$$\
\
  MOE2010           3D\
\
 48 50  0  0  1  0  0  0  0  0999 V2000\
    1.1150    0.1640   -0.5910 N   0  0  0  0  0  0  0  0  0  0  0  0\
    1.6180    0.7100   -1.8650 C   0  0  0  0  0  0  0  0  0  0  0  0\
    1.7440   -0.1010   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.8890    1.4050   -2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0\
    2.9740    1.3700   -1.7380 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.0670    0.6520   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0\
    3.9290   -0.3790   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0\
    5.3300    1.2400   -1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.2920    0.4190   -0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5990    0.9670   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0\
    7.5670    1.8220    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0\
    7.9980    1.2790   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4870   -0.1250    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0\
    8.0630   -0.4690    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0\
    8.4750   -1.0020   -0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9160    0.3680    0.3630 C   0  0  0  0  0  0  0  0  0  0  0  0\
    9.9100    1.2320    1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.3260    0.6890   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0\
   10.7280   -0.6920    0.9200 N   0  0  3  0  0  0  0  0  0  0  0  0\
   10.2880   -1.5850    1.1150 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.0460   -0.5800    1.2030 C   0  0  0  0  0  0  0  0  0  0  0  0\
   12.7280   -1.5870    1.7050 N   0  0  0  0  0  0  0  0  0  0  0  0\
   14.0460   -1.2300    1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0\
   14.7340   -1.9590    2.3140 H   0  0  0  0  0  0  0  0  0  0  0  0\
   14.3720    0.0590    1.5540 C   0  0  0  0  0  0  0  0  0  0  0  0\
   15.3290    0.5560    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0\
   12.9830    0.8540    0.9530 S   0  0  0  0  0  0  0  0  0  0  0  0\
    5.5070    2.5620   -1.5130 C   0  0  0  0  0  0  0  0  0  0  0  0\
    6.4680    3.0600   -1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0\
    4.4290    3.2860   -2.0320 C   0  0  0  0  0  0  0  0  0  0  0  0\
    4.5730    4.3160   -2.3490 H   0  0  0  0  0  0  0  0  0  0  0  0\
    3.1700    2.6950   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0\
    2.3460    3.2760   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0\
    0.7220    1.2410    0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0\
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M  END\
>  <SMILES>\
s1ccnc1NCCCOc1cc(ccc1)CN1CCCCC1\
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>  <name>\
BBCPD24\
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>  <CAS NO>\
104076-45-1\
\
>  <logBB>\
0.44\
\
$$$$\
}